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QUESTDB_website/dataset/index.html
2022-05-27 12:00:37 +00:00

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var currentselect = selects.last()
selects = selects.slice(0, selects.length - 1)
var AllValsCache = new Map()
selects.each(function() {
AllValsCache.set(this.name,getAllVals(this))
})
var AAllValsCache = Array.from(AllValsCache)
var vals = uniq(window.dats.filter(d => {
return AAllValsCache.every(([k,v]) => {
return v.indexOf(getSelectValue(d, k)) !== -1
})
}).map((d) => getSelectValue(d, name)))
if (name!="sets") {
vals = vals.sort((a,b)=>{
a = textSelctor(a)
b = textSelctor(b)
if (a === b) {
return 0
}
else {
switch (name) {
case "method":
if (a.startsWith("TBE") && b.startsWith("TBE")) {
return (a === "TBE" ? -1 : 1)
}
else if(a.startsWith("TBE")) {
return -1
}
else if (b.startsWith("TBE")) {
return 1
}
else {
return a.localeCompare(b)
}
break;
case "basis":
if (a === "aug-cc-pVTZ") {
return -1
}
else if (b === "aug-cc-pVTZ") {
return 1
}
else {
return a.localeCompare(b)
}
case "sets":
return 0
default:
return a.localeCompare(b)
}
}
})
}
textSelctor = function (value) {
switch (name) {
case "sets":
if (value==="") {
return "Unnamed set"
}
case "molecule":
return moleculeFormater.toUnicode(value)
break;
default:
return value.toString()
}
}
valueSelector = function (value) {
if (typeof value === 'object') {
return JSON.stringify(value)
}
else {
return value
}
}
for (const val of vals) {
if (val !== null) {
$("<option/>", {
value: valueSelector(val)
}).text(textSelctor(val)).appendTo(currentselect)
}
}
}
function getSelectValue(data, name) {
switch (name) {
case "method":
return data.method.name
break;
case "basis":
return data.method.basis
break;
case "sets":
return data.set.name
break;
default:
return data[name]
break;
}
}
async function reloadStat() {
processingIndicator.isActive = true
var stb = $("#stat_table > tbody")
$("#graph_div").empty()
$(stb).empty()
var refstr = $("#sel_ref option:selected").val()
var sdatdic = new Map()
for (const d of window.filtData) {
const key = JSON.stringify(d.method)
const SetName = d.set.name
if (!(sdatdic.has(key))) {
sdatdic.set(key, new Map())
}
const myT1s = T1ref.get(d.molecule)
for (const exc of d.excitations) {
var allowT1 = false
const T1Key = JSON.stringify((exc.initial, exc.final))
const T1range = filterParams.T1
if (T1range.min === 0 && T1range.max === 100) {
allowT1 = true
} else if (myT1s.has(T1Key)) {
const T1Val = myT1s.get(T1Key)
if (T1range.min <= T1Val && T1Val <= T1range.max) {
allowT1 = true
}
}
const key2 = JSON.stringify([d.molecule, exc.initial, exc.final, exc.VertExcitationKind])
const keydic = sdatdic.get(key)
if ((!exc.isUnsafe || window.filterParams.unsafe) && ((exc.type & window.filterParams.exType) !== 0) && ((exc.VertExcitationKind & window.filterParams.exVertKind) !== 0) && allowT1) {
if (!(keydic.has(key2))) {
keydic.set(key2, exc.value)
}
}
}
}
var sdic = new Map()
for (const [key, sdat] of sdatdic) {
for (const [key2, exval] of sdat) {
if (!(sdic.has(key))) {
sdic.set(key, [])
}
sdic.get(key).push(exval - ((sdatdic.has(refstr)) ? sdatdic.get(refstr).get(key2) : NaN))
}
}
sdic.delete(refstr)
var graphdat = []
for (const [keystr, vals] of sdic) {
row = $("<tr/>")
key = JSON.parse(keystr)
Reflect.setPrototypeOf(key, method.prototype)
th = $("<th/>", { scope: "column" })
const meth = key
const span = $("<span/>",{"data-csvtext":meth.toString()}).text(meth.toString("\n").split('-').join('\u2011'))
th.clone().append(span).appendTo(row)
const noNanVals = (vals.every((v) => Number.isNaN(v))) ? vals : (vals.filter((v) => !Number.isNaN(v)))
const avals = noNanVals.map(v => Math.abs(v))
th.clone().text(noNanVals.length).appendTo(row)
for (const val of [ss.min(noNanVals), ss.max(noNanVals), ss.mean(noNanVals), ss.mean(avals), ss.median(noNanVals), ss.median(avals), ss.rootMeanSquare(noNanVals), ss.variance(noNanVals), ss.standardDeviation(noNanVals)]) {
$("<td/>").text(noNanFixed(val, 2)).appendTo(row)
}
$(stb).append(row)
var box = {
x: noNanVals,
amean: ss.mean(avals).toFixed(3),
name: `${key.toString()} MAE : ${ss.mean(avals).toPrecision(4)} eV` ,
type: 'box',
boxmean: 'sd'
};
graphdat.push(box)
}
var layout = {
paper_bgcolor: 'rgba(0,0,0,0)',
plot_bgcolor: 'rgba(0,0,0,0)',
gap: 0,
legend: {
traceorder: 'reversed',
},
xaxis: {
title: {
text: 'Error (eV)',
}
},
bgcolor: '#E2E2E2',
bordercolor: '#FFFFFF',
borderwidth: 2,
// autosize: false,
width: 1275,
height: 750,
margin: {
l: 0,
r: 10,
// b: 15,
t: 20,
pad: 0,
},
}
Plotly.newPlot('graph_div', graphdat, layout);
processingIndicator.isActive = false
}
async function reloadContent() {
window.filterParams = {
unsafe: $("#cb_unsafe").prop("checked"),
exType: Array.from(Array.from($("#cb_exTypeList>li>input[type=checkbox]:checked")).map(el => parseInt(el.value))).reduce((pv, cv) => pv + cv, 0),
exVertKind: Array.from(Array.from($("#cb_exVertKindList>li>input[type=checkbox]:checked")).map(el => parseInt(el.value))).reduce((pv, cv) => pv + cv, 0),
T1: {
min: parseFloat($("#T1min").val()),
max: parseFloat($("#T1max").val())
},
nHnum: {
min: parseInt($("#nHmin").val(),10),
max: parseInt($("#nHmax").val(),10),
allowUnknow:$("#cb_nHUnknow").is(':checked')
}
}
window.publiCache.clear()
processingIndicator.isActive = true
window.filtData = window.dats
//Filter with select
getAllSelect().each(function () {
const prop = $(this).attr("name")
const values = getAllVals(this)
window.filtData = window.filtData.filter((d) => {
if (typeof values == "undefined" || values == null) {
return false
}
return values.includes(getSelectValue(d, prop))
delete (val)
})
})
// Filter with molSize
const allowednHSize=window.filterParams.nHnum
window.filtData=window.filtData.filter((d)=>{
const geom=window.geoms.find((g)=>{
const met=g.parseMetadata()
return met.molecule === d.molecule && JSON.stringify(met.method) === JSON.stringify(d.geometry)
})
if (geom) {
const size = geom.molecule.atoms.count(a=>a.label!=="H")
return (allowednHSize.min <= size && size <= allowednHSize.max)
}
else {
return allowednHSize.allowUnknow
}
})
window.T1ref = new Map()
var exSets = new uniq(window.filtData.map((d) => d.set))
var mols = new Set(window.filtData.map((d) => d.molecule))
for (const exSet of exSets) {
const DOI= await exSet.getDOIAsync()
if (DOI!=null) {
publiCache.set(DOI,await PubliData.loadAsync(DOI))
}
const setName = exSet.name
for (const mol of mols) {
window.T1ref.set(mol, new Map())
var TBESortdat = window.dats.filter((d)=> d.molecule === mol).sort((d1, d2) => {
if (d1.method.isTBE && !d2.method.isTBE) {
return -1
} else if (!d1.method.isTBE && d2.method.isTBE) {
return 1
} else if (d1.method.isTBE && d2.method.isTBE) {
if (d1.method.name === "TBE" && d2.method.name === "TBE(Full)") {
return -1
} else if (d1.method.name === "TBE(Full)" && d2.method.name === "TBE") {
return 1
}
else {
return 0
}
}
})
if (TBESortdat.length > 0 && TBESortdat[0].method.isTBE) {
for (const exc of TBESortdat[0].excitations) {
window.T1ref.get(mol).set(JSON.stringify((exc.initial, exc.final)), exc.T1)
}
}
}
}
$(sel_ref).empty()
for (const me of uniq(window.filtData.map(d => d.method))) {
op = $("<option/>", {
value: JSON.stringify(me)
}).text(me)
if (me.name.includes("TBE")) {
$(sel_ref).prepend(op)
}
else {
$(sel_ref).append(op)
}
}
$(sel_ref).prop("selectedIndex", 0);
var data = $("#data")
$(data).empty();
if (window.filtData.length > 0) {
var PreviousSetName = undefined
var CurrentsetName = undefined
for (const exSet of exSets) {
paperdata = window.filtData.filter((d) => {
return d.set.name === exSet.name && d.set.index === exSet.index
})
var methods = uniq(paperdata.map(d => d.method))
const sortedMethods = methods.sort((a, b) => {
if (a.isTBE && !b.isTBE) {
return -1
}
else if (a.isTBE && b.isTBE) {
if (a.basis !== "CBS" && b.basis === "CBS") {
return -1
}
else {
return 1
}
}
else if (!a.isTBE && b.isTBE) {
return 1
}
else {
return 0
}
})
var div = $('<div/>').appendTo(data)
CurrentsetName = exSet.name
if (PreviousSetName !== CurrentsetName) {
$("<h1/>").text(CurrentsetName).appendTo(div)
}
var doi= await exSet.getDOIAsync()
if (publiCache.has(doi)) {
const publiDat = publiCache.get(doi)
$("<h2/>").append($("<a>",{href:publiDat.URL,target:"_blank"}).text(publiDat.title)).appendTo(div)
}
var table = $("<table/>").addClass("datatable").appendTo(div)
$(table).before($("#stat_table").prevAll("button:first").clone())
var head = $("<tr/>")
$("<thead/>").addClass("sticky").append(head).appendTo(table)
var tbody = $("<tbody/>").appendTo(table)
var th = $("<th/>", { scope: "column" })
head.append(["Molecule", "Transition"].map(x => th.clone().text(x)))
head.append(sortedMethods.map(x => {
const span = $("<span/>",{"data-csvtext":x.toString()}).text(x.toString("\n").split('-').join('\u2011'))
return th.clone().append(span)
}))
adjustSticky();
datadic = new Map()
for (const dat of paperdata) {
const setName = dat.set.name
const key1 = dat.molecule;
const myT1s = T1ref.get(dat.molecule)
if (!datadic.has(key1)) {
datadic.set(key1, new Map())
}
const key3 = JSON.stringify(dat.method)
for (const ex of dat.excitations) {
Reflect.setPrototypeOf(ex.type, excitationType.prototype)
var allowT1 = false
const T1Key = JSON.stringify((ex.initial, ex.final))
const T1range = filterParams.T1
if (T1range.min === 0 && T1range.max === 100) {
allowT1 = true
} else if (myT1s.has(T1Key)) {
const T1Val = myT1s.get(T1Key)
if (T1range.min <= T1Val && T1Val <= T1range.max) {
allowT1 = true
}
}
if (((window.filterParams.exType & ex.type) !== 0) && ((window.filterParams.exVertKind & ex.VertExcitationKind) !== 0) && allowT1) {
const key2 = JSON.stringify([ex.initial, ex.final, ex.type, ex.VertExcitationKind])
if (!datadic.get(key1).has(key2)) {
datadic.get(key1).set(key2, new Map())
}
datadic.get(key1).get(key2).set(key3, [ex.value, ex.isUnsafe])
}
}
}
for (const [molecule, moldat] of datadic.entries()) {
var printmol = true;
for (const [jsonex, exdat] of moldat.entries()) {
const ex = JSON.parse(jsonex)
Reflect.setPrototypeOf(ex[0], state.prototype)
Reflect.setPrototypeOf(ex[1], state.prototype)
Reflect.setPrototypeOf(ex[2], excitationType.prototype)
Reflect.setPrototypeOf(ex[3], VertExcitationKind.prototype)
var tr = $("<tr/>")
if (printmol) {
$("<th/>", { scope: "row", rowspan: moldat.size }).text(moleculeFormater.toWebLatex(molecule)).appendTo(tr)
printmol = false
}
var Vertkindtext = ""
if (ex[3].Value == VertExcitationKinds.Fluorescence.Value) {
Vertkindtext = String.raw`[\mathrm{F}]`
}
desctex = ""
if (ex[2].description.string) {
desctex = "(" + ex[2].description.string + ")"
}
$("<th/>", { scope: "rowgroup" }).text(MathJaxUtils.getMathJaxString(String.raw`${ex[0].toLaTeX()} \rightarrow ${ex[1].toLaTeX()} ${Vertkindtext} ${desctex}`)).appendTo(tr)
var entries = Array.from(exdat.entries())
for (const method of sortedMethods) {
td = $("<td/>").addClass("NumberCell")
kv = entries.find(x => {
return JSON.stringify(method) == x[0]
})
if (kv !== undefined) {
const [val, unsafe] = kv[1]
if (unsafe) {
td.append($("<span/>", { title: "unsafe value", role: "img", "aria-label": "Warning", "data-csvtext":"(Unsafe)"}).addClass("emoji").text('⚠'))
}
if (unsafe && !filterParams.unsafe) {
td.append($("<s/>").append(val.toString()))
}
else {
td.append(val.toString())
}
}
tr.append(td)
}
tbody.append(tr)
}
}
PreviousSetName = CurrentsetName
}
await MathJax.typesetPromise()
}
await reloadRef()
}
async function reloadRef() {
$(sel_ref).empty()
for (const el of uniq(window.filtData.map(d => d.method))) {
op = $("<option/>", {
value: JSON.stringify(el)
}).text(el)
if (el.name.includes("TBE")) {
$(sel_ref).prepend(op)
}
else {
$(sel_ref).append(op)
}
}
$(sel_ref).prop("selectedIndex", 0);
$(sel_ref).trigger("change")
}
async function submitdat() {
if (!DebugMode.Enabled) {
window.onbeforeunload = () => { return ''; }
}
await reloadContent();
}
function exportTableToCSV(table,title = null,allowTitleOverride = false) {
const tableCaption = $(table).find('caption').text()
if (tableCaption !== "" && (title === null || allowTitleOverride)) {
title = tableCaption
}
const csv = tableToCSV(table)
const blob = new Blob([csv],{type:"text/csv"})
saveAs(blob,`${title}.csv`)
}
function OnExportTable(event) {
const table=$(event.target).nextAll('table:first')
exportTableToCSV(table,"table")
}
function refreshExportGeoms() {
const vals=$("#mol_select").val()
const disable = vals === null || vals.length===0
$("#btn_export_geoms").prop("disabled",disable)
}
async function moleculeSelectionChanged(event) {
refreshExportGeoms()
await reloadNextSelect(event)
}
async function exportGeoms() {
const folderName = "molecules"
var mols = new Set($("#mol_select").val())
if (mols.size!==0) {
const zip = JSZip();
const root=zip.folder(folderName)
const geomDic=new Map()
for (const geom of window.geoms) {
const molecule =geom.parseMetadata().molecule
if (mols.has(molecule)) {
if (!geomDic.has(molecule)) {
geomDic.set(molecule,new Set())
}
geomDic.get(molecule).add(geom.toXYZ())
}
}
for (const [molecule,geometries] of geomDic) {
const xyz=Array.from(geometries).join("\n\n")
var blob=new Blob([xyz],{type: 'chemical/x-xyz'})
root.file(`${mhchemCE.extract(molecule).toLowerCase().replace(" ","_")}.xyz`,blob)
}
const zipFile = await zip.generateAsync({type: 'blob'})
saveAs(zipFile, `${folderName}.zip`)
}
}
</script>
<script>
function getAbsFilesName(){
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pp_CCSDT-3_cc-pVDZ.dat","abs/twisted_pp_CCSDT-3_cc-pVQZ.dat","abs/twisted_pp_CCSDT-3_cc-pVTZ.dat","abs/twisted_pp_CCSDT_cc-pVDZ.dat","abs/twisted_pp_CCSD_aug-cc-pVTZ.dat","abs/twisted_pp_CCSD_cc-pVDZ.dat","abs/twisted_pp_CCSD_cc-pVQZ.dat","abs/twisted_pp_CCSD_cc-pVTZ.dat","abs/twisted_pp_CIS(D)_cc-pVQZ.dat","abs/twisted_pp_CIS(D)_cc-pVTZ.dat","abs/twisted_pp_EOM-MP2_cc-pVQZ.dat","abs/twisted_pp_EOM-MP2_cc-pVTZ.dat","abs/twisted_pp_RPA(D)_cc-pVQZ.dat","abs/twisted_pp_RPA(D)_cc-pVTZ.dat","abs/twisted_pp_SOPPA_cc-pVQZ.dat","abs/twisted_pp_SOPPA_cc-pVTZ.dat","abs/twisted_pp_TBE_aug-cc-pVQZ.dat","abs/twisted_pp_TBE_aug-cc-pVTZ.dat","abs/twisted_pp_TBE_cc-pVQZ.dat","abs/twisted_pp_TBE_cc-pVTZ.dat","abs/vinyl_RO-CC3_aug-cc-pVTZ.dat","abs/vinyl_RO-CCSD_aug-cc-pVTZ.dat","abs/vinyl_TBE_aug-cc-pVTZ.dat","abs/vinyl_U-CC3_aug-cc-pVTZ.dat","abs/vinyl_U-CCSD_aug-cc-pVTZ.dat","abs/water_ADC(2)_aug-cc-pVTZ.dat","abs/water_ADC(2)_aug-cc-pVTZ_addon.dat","abs/water_ADC(2.5)_aug-cc-pVTZ.dat","abs/water_ADC(2.5)_aug-cc-pVTZ_addon.dat","abs/water_ADC(3)_aug-cc-pVTZ.dat","abs/water_ADC(3)_aug-cc-pVTZ_addon.dat","abs/water_CC2_aug-cc-pVTZ.dat","abs/water_CC2_aug-cc-pVTZ_addon.dat","abs/water_CC3(Full)_aug-cc-pV5Z.dat","abs/water_CC3(Full)_aug-cc-pVQZ.dat","abs/water_CC3(Full)_d-aug-cc-pV5Z.dat","abs/water_CC3(Full)_d-aug-cc-pVQZ.dat","abs/water_CC3(Full)_t-aug-cc-pVQZ.dat","abs/water_CC3_6-31+G(d).dat","abs/water_CC3_aug-cc-pVDZ.dat","abs/water_CC3_aug-cc-pVQZ.dat","abs/water_CC3_aug-cc-pVTZ.dat","abs/water_CC3_aug-cc-pVTZ_addon.dat","abs/water_CC3_d-aug-cc-pVQZ.dat","abs/water_CC3_d-aug-cc-pVTZ.dat","abs/water_CC3_t-aug-cc-pVQZ.dat","abs/water_CCSD(T)(a)_aug-cc-pVTZ.dat","abs/water_CCSDR(3)_aug-cc-pVTZ.dat","abs/water_CCSDT-3_aug-cc-pVTZ.dat","abs/water_CCSDTQP_aug-cc-pVDZ.dat","abs/water_CCSDTQ_6-31+G(d).dat","abs/water_CCSDTQ_aug-cc-pVDZ.dat","abs/water_CCSDT_6-31+G(d).dat","abs/water_CCSDT_aug-cc-pVDZ.dat","abs/water_CCSDT_aug-cc-pVQZ.dat","abs/water_CCSDT_aug-cc-pVTZ.dat","abs/water_CCSD_aug-cc-pVTZ.dat","abs/water_CIS(D)_aug-cc-pVTZ.dat","abs/water_CIS(D∞)_aug-cc-pVTZ.dat","abs/water_EOM-MP2_aug-cc-pVTZ.dat","abs/water_FCI_aug-cc-pVDZ.dat","abs/water_FCI_aug-cc-pVQZ.dat","abs/water_SCS-CC2_aug-cc-pVTZ.dat","abs/water_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat","abs/water_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat","abs/water_SOS-CC2_aug-cc-pVTZ.dat","abs/water_STEOM-CCSD_aug-cc-pVTZ.dat","abs/water_TBE(Full)_CBS.dat","abs/water_TBE_aug-cc-pVTZ.dat","abs/water_exp.dat"]
return files
}
function getFluoFilesName(){
var files=["fluo/acetylene_ADC(2)_aug-cc-pVTZ.dat","fluo/acetylene_ADC(2)_aug-cc-pVTZ_addon.dat","fluo/acetylene_ADC(2.5)_aug-cc-pVTZ.dat","fluo/acetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat","fluo/acetylene_ADC(3)_aug-cc-pVTZ.dat","fluo/acetylene_ADC(3)_aug-cc-pVTZ_addon.dat","fluo/acetylene_CC2_aug-cc-pVTZ.dat","fluo/acetylene_CC2_aug-cc-pVTZ_addon.dat","fluo/acetylene_CC3(Full)_aug-cc-pV5Z.dat","fluo/acetylene_CC3(Full)_aug-cc-pVQZ.dat","fluo/acetylene_CC3(Full)_d-aug-cc-pV5Z.dat","fluo/acetylene_CC3(Full)_d-aug-cc-pVQZ.dat","fluo/acetylene_CC3_6-31+G(d).dat","fluo/acetylene_CC3_aug-cc-pVDZ.dat","fluo/acetylene_CC3_aug-cc-pVQZ.dat","fluo/acetylene_CC3_aug-cc-pVTZ.dat","fluo/acetylene_CC3_aug-cc-pVTZ_addon.dat","fluo/acetylene_CC3_d-aug-cc-pVQZ.dat","fluo/acetylene_CCSD(T)(a)_aug-cc-pVTZ.dat","fluo/acetylene_CCSDR(3)_aug-cc-pVTZ.dat","fluo/acetylene_CCSDT-3_aug-cc-pVTZ.dat","fluo/acetylene_CCSDTQ_6-31+G(d).dat","fluo/acetylene_CCSDTQ_aug-cc-pVDZ.dat","fluo/acetylene_CCSDT_6-31+G(d).dat","fluo/acetylene_CCSDT_aug-cc-pVDZ.dat","fluo/acetylene_CCSDT_aug-cc-pVTZ.dat","fluo/acetylene_CCSD_aug-cc-pVTZ.dat","fluo/acetylene_CIS(D)_aug-cc-pVTZ.dat","fluo/acetylene_CIS(D∞)_aug-cc-pVTZ.dat","fluo/acetylene_EOM-MP2_aug-cc-pVTZ.dat","fluo/acetylene_FCI_aug-cc-pVDZ.dat","fluo/acetylene_SCS-CC2_aug-cc-pVTZ.dat","fluo/acetylene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat","fluo/acetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat","fluo/acetylene_SOS-CC2_aug-cc-pVTZ.dat","fluo/acetylene_STEOM-CCSD_aug-cc-pVTZ.dat","fluo/acetylene_TBE(Full)_CBS.dat","fluo/acetylene_TBE_aug-cc-pVTZ.dat","fluo/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat","fluo/cyanoacetylene_ADC(2)_aug-cc-pVTZ_addon.dat","fluo/cyanoacetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat","fluo/cyanoacetylene_ADC(3)_aug-cc-pVTZ_addon.dat","fluo/cyanoacetylene_CC2_aug-cc-pVTZ.dat","fluo/cyanoacetylene_CC2_aug-cc-pVTZ_addon.dat","fluo/cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat","fluo/cyanoacetylene_CC3_6-31+G(d).dat","fluo/cyanoacetylene_CC3_aug-cc-pVDZ.dat","fluo/cyanoacetylene_CC3_aug-cc-pVQZ.dat","fluo/cyanoacetylene_CC3_aug-cc-pVTZ.dat","fluo/cyanoacetylene_CC3_aug-cc-pVTZ_addon.dat","fluo/cyanoacetylene_CCSD(T)(a)_aug-cc-pVTZ.dat","fluo/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat","fluo/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat","fluo/cyanoacetylene_CCSDTQ_6-31+G(d).dat","fluo/cyanoacetylene_CCSDTQ_aug-cc-pVDZ.dat","fluo/cyanoacetylene_CCSDT_6-31+G(d).dat","fluo/cyanoacetylene_CCSDT_aug-cc-pVDZ.dat","fluo/cyanoacetylene_CCSDT_aug-cc-pVTZ.dat","fluo/cyanoacetylene_CCSD_aug-cc-pVTZ.dat","fluo/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat","fluo/cyanoacetylene_EOM-MP2_aug-cc-pVTZ.dat","fluo/cyanoacetylene_FCI_6-31+G(d).dat","fluo/cyanoacetylene_FCI_aug-cc-pVDZ.dat","fluo/cyanoacetylene_SCS-CC2_aug-cc-pVTZ.dat","fluo/cyanoacetylene_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat","fluo/cyanoacetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat","fluo/cyanoacetylene_SOS-CC2_aug-cc-pVTZ.dat","fluo/cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat","fluo/cyanoacetylene_TBE(Full)_CBS.dat","fluo/cyanoacetylene_TBE_aug-cc-pVTZ.dat","fluo/cyanogen_ADC(2)_aug-cc-pVTZ.dat","fluo/cyanogen_ADC(2)_aug-cc-pVTZ_addon.dat","fluo/cyanogen_ADC(2.5)_aug-cc-pVTZ_addon.dat","fluo/cyanogen_ADC(3)_aug-cc-pVTZ_addon.dat","fluo/cyanogen_CC2_aug-cc-pVTZ.dat","fluo/cyanogen_CC2_aug-cc-pVTZ_addon.dat","fluo/cyanogen_CC3(Full)_aug-cc-pVQZ.dat","fluo/cyanogen_CC3(Full)_d-aug-cc-pVQZ.dat","fluo/cyanogen_CC3_6-31+G(d).dat","fluo/cyanogen_CC3_aug-cc-pV5Z.dat","fluo/cyanogen_CC3_aug-cc-pVDZ.dat","fluo/cyanogen_CC3_aug-cc-pVQZ.dat","fluo/cyanogen_CC3_aug-cc-pVTZ.dat","fluo/cyanogen_CC3_aug-cc-pVTZ_addon.dat","fluo/cyanogen_CC3_d-aug-cc-pVQZ.dat","fluo/cyanogen_CCSD(T)(a)_aug-cc-pVTZ.dat","fluo/cyanogen_CCSDR(3)_aug-cc-pVTZ.dat","fluo/cyanogen_CCSDT-3_aug-cc-pVTZ.dat","fluo/cyanogen_CCSDTQ_6-31+G(d).dat","fluo/cyanogen_CCSDTQ_aug-cc-pVDZ.dat","fluo/cyanogen_CCSDT_6-31+G(d).dat","fluo/cyanogen_CCSDT_aug-cc-pVDZ.dat","fluo/cyanogen_CCSDT_aug-cc-pVTZ.dat","fluo/cyanogen_CCSD_aug-cc-pVTZ.dat","fluo/cyanogen_CIS(D)_aug-cc-pVTZ.dat","fluo/cyanogen_EOM-MP2_aug-cc-pVTZ.dat","fluo/cyanogen_FCI_6-31+G(d).dat","fluo/cyanogen_FCI_aug-cc-pVDZ.dat","fluo/cyanogen_SCS-CC2_aug-cc-pVTZ.dat","fluo/cyanogen_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat","fluo/cyanogen_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat","fluo/cyanogen_SOS-CC2_aug-cc-pVTZ.dat","fluo/cyanogen_STEOM-CCSD_aug-cc-pVTZ.dat","fluo/cyanogen_TBE(Full)_CBS.dat","fluo/cyanogen_TBE_aug-cc-pVTZ.dat","fluo/diazomethane_ADC(2)_aug-cc-pVTZ.dat","fluo/diazomethane_ADC(2)_aug-cc-pVTZ_addon.dat","fluo/diazomethane_ADC(2.5)_aug-cc-pVTZ.dat","fluo/diazomethane_ADC(2.5)_aug-cc-pVTZ_addon.dat","fluo/diazomethane_ADC(3)_aug-cc-pVTZ.dat","fluo/diazomethane_ADC(3)_aug-cc-pVTZ_addon.dat","fluo/diazomethane_CC2_aug-cc-pVTZ.dat","fluo/diazomethane_CC2_aug-cc-pVTZ_addon.dat","fluo/diazomethane_CC3(Full)_aug-cc-pVQZ.dat","fluo/diazomethane_CC3(Full)_d-aug-cc-pVQZ.dat","fluo/diazomethane_CC3_6-31+G(d).dat","fluo/diazomethane_CC3_aug-cc-pVDZ.dat","fluo/diazomethane_CC3_aug-cc-pVQZ.dat","fluo/diazom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,"fluo/nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat","fluo/nitrosomethane_TBE(Full)_CBS.dat","fluo/nitrosomethane_TBE_aug-cc-pVTZ.dat","fluo/thioformaldehyde_ADC(2)_aug-cc-pVTZ.dat","fluo/thioformaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat","fluo/thioformaldehyde_ADC(2.5)_aug-cc-pVTZ.dat","fluo/thioformaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat","fluo/thioformaldehyde_ADC(3)_aug-cc-pVTZ.dat","fluo/thioformaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat","fluo/thioformaldehyde_CC2_aug-cc-pVTZ.dat","fluo/thioformaldehyde_CC2_aug-cc-pVTZ_addon.dat","fluo/thioformaldehyde_CC3(Full)_aug-cc-pV5Z.dat","fluo/thioformaldehyde_CC3(Full)_aug-cc-pVQZ.dat","fluo/thioformaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat","fluo/thioformaldehyde_CC3_6-31+G(d).dat","fluo/thioformaldehyde_CC3_aug-cc-pVDZ.dat","fluo/thioformaldehyde_CC3_aug-cc-pVQZ.dat","fluo/thioformaldehyde_CC3_aug-cc-pVTZ.dat","fluo/thioformaldehyde_CC3_aug-cc-pVTZ_addon.dat","fluo/thioformaldehyde_CC3_d-aug-cc-pVQZ.dat","fluo/thioformaldehyde_CCSD(T)(a)_aug-cc-pVTZ.dat","fluo/thioformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat","fluo/thioformaldehyde_CCSDT-3_aug-cc-pVTZ.dat","fluo/thioformaldehyde_CCSDTQ_6-31+G(d).dat","fluo/thioformaldehyde_CCSDTQ_aug-cc-pVDZ.dat","fluo/thioformaldehyde_CCSDT_6-31+G(d).dat","fluo/thioformaldehyde_CCSDT_aug-cc-pVDZ.dat","fluo/thioformaldehyde_CCSDT_aug-cc-pVTZ.dat","fluo/thioformaldehyde_CCSD_aug-cc-pVTZ.dat","fluo/thioformaldehyde_CIS(D)_aug-cc-pVTZ.dat","fluo/thioformaldehyde_CIS(D∞)_aug-cc-pVTZ.dat","fluo/thioformaldehyde_EOM-MP2_aug-cc-pVTZ.dat","fluo/thioformaldehyde_FCI_aug-cc-pVDZ.dat","fluo/thioformaldehyde_SCS-CC2_aug-cc-pVTZ.dat","fluo/thioformaldehyde_SOS-ADC(2)_[QC]_aug-cc-pVTZ.dat","fluo/thioformaldehyde_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat","fluo/thioformaldehyde_SOS-CC2_aug-cc-pVTZ.dat","fluo/thioformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat","fluo/thioformaldehyde_TBE(Full)_CBS.dat","fluo/thioformaldehyde_TBE_aug-cc-pVTZ.dat"]
return files
}
</script>
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<p>
This page allows you to compare multiple dataset and perform statistical analyses to evaluate the accuracy of a given method.
All fields marked with an asterisk (<span style="color: red;">*</span>) are mandatory).
</p>
<form id="form_dat" action="javascript:submitdat()">
<fieldset class="main">
<fieldset>
<legend>Import custom files</legend>
<p>
Import a custom file to compare its data to the reference dataset.
</p>
<div>
<label for="absFiles_input">Import custom absorption data files</label>
<input type="file" multiple onchange="reloadCustomFiles()" id="absFiles_input" name="file_abs"></input>
</div>
<div>
<label for="fluoFiles_input">Import custom fluorescence data files</label>
<input type="file" multiple onchange="reloadCustomFiles()" id="fluoFiles_input" name="file_fluo"></input>
</div>
</fieldset>
<br>
<fieldset class="table">
<legend>Data selection</legend>
<p>Select parameters. You can use <button
disabled>Select all</button> to select all items <span hidden
data-needbrowser='{"Engine":["WebKit","Blink"],"Platform":["desktop"]}'> or the shortcut key <kbd
data-needbrowser='{"OS":["MacOS"]}'></kbd><kbd
data-neednotbrowser='{"OS":["MacOS"]}'>Ctrl</kbd>+<kbd>A</kbd></span>
</p>
<div style="display: inline-block;">
<label for="DOI_select" class="required">Set</label>
<button class="selectButton" type="button" onclick="selectSelectAll_click(event)">Select all</button>
<select multiple id="DOI_select" required name="sets" onchange="reloadNextSelect(event)"></select>
</div>
<div style="display:inline-block">
<label for="mol_select" class="required">Molecule</label>
<button class="selectButton" type="button" onclick="selectSelectAll_click(event)">Select all</button>
<select multiple id="mol_select" required name="molecule" onchange="moleculeSelectionChanged(event)"></select>
<button id="btn_export_geoms" class="selectButton" type="button" disabled onclick="exportGeoms()" title="Export the above geometries as a ZIP archive">Export geometries</button>
</div>
<br />
<div style="display: inline-block;">
<label for="method_select" class="required">Method</label>
<button class="selectButton" type="button" onclick="selectSelectAll_click(event)">Select all</button>
<select multiple id="method_select" required name="method" onchange="reloadNextSelect(event)"></select>
</div>
<div style="display: inline-block;">
<label for="basis_select" class="required">Basis set</label>
<button class="selectButton" type="button" onclick="selectSelectAll_click(event)">Select all</button>
<select multiple id="basis_select" required name="basis" onchange="reloadNextSelect(event)"></select>
</div>
</fieldset>
<br>
<fieldset>
<legend class="required">Nature of vertical excitations</legend>
<p>Select the kind of vertical excitations you want to consider</p>
<ul class="nestedCbList" style="padding-left: 0em;">
<li>
<input type="checkbox" data-onerequired="true" checked onchange="nestedCheckbox_change(event)"
id="cb_fileType_All"></input>
<label for="cb_fileType_All"> All</label>
</li>
<ul class="nestedCbList" id="cb_exVertKindList">
<li>
<input type="checkbox" onchange="nestedCheckbox_change(event)" id="cb_abs" value="1" name="datatype">
<label for="cb_abs">Absorption</label>
</li>
<li>
<input type="checkbox" onchange="nestedCheckbox_change(event)" id="cb_fluo" value="2" name="datatype">
<label for="fluo">Fluorescence</label>
</li>
</ul>
</ul>
</fieldset>
<br>
<fieldset id="excitationFilter">
<legend class="required">Filters</legend>
<p>Select nature of the excited states and/or transitions</p>
<ul class="nestedCbList" style="padding-left: 0em;">
<li>
<input type="checkbox" data-onerequired="true" onchange="nestedCheckbox_change(event)"
id="cb_exType_All"></input>
<label for="cb_exType_All"> All</label>
</li>
<ul id="cb_exTypeList" class="nestedCbList">
</ul>
<p>Select if you want to include unsafe reference values in the statistics</p>
<li id="li_cb_unsafe">
<input type="checkbox" id="cb_unsafe" name="unsafe">
<label for="cb_unsafe">Unsafe</label>
</li>
</fieldset>
<br>
<fieldset>
<legend>Molecule Size</legend>
<p>Select the molecule size (by the number of non H atoms)</p>
<input class="range min" airia-label="Minimum value" data-init type="number" id="nHmin" onchange="numberRangeChange(event)">
<span>\(\leq \text{non-H atoms} \leq\)</span>
<input class="range max" airia-label="Maximum value" data-init type="number" id="nHmax" onchange="numberRangeChange(event)">
<div hidden=true>
<input type="checkbox" id="cb_nHUnknow" name="nHUnknoww">
<label for="cb_nHUnknow">Unknow size</label>
</div>
</fieldset>
<br>
<fieldset>
<legend>\(\mathrm{\%T_1}\)</legend>
<p>Select the range of single-excitation percentage \(\mathrm{\%T_1}\) of the transitions </p>
<input class="range min" airia-label="Minimum value" type="number" id="T1min" onchange="numberRangeChange(event)"
min="0" value="0">
<span>\(\leq \mathrm{\%T_1} \leq\)</span>
<input class="range max" airia-label="Maximum value" type="number" id="T1max" onchange="numberRangeChange(event)"
max="100" value="100">
</fieldset>
<br>
</fieldset>
<input type="submit" value="Load"></input>
</form>
<form id="form_ref">
<fieldset class="main">
<fieldset>
<legend>Reference data for statistical analyses</legend>
<p>Select a reference from <strong>already selected data</strong> (by default <abbr
title="Theoretical best estimate">TBE</abbr> if selected)</p>
<label for="sel_ref">Reference</label>
<select id="sel_ref" onchange="reloadStat()"></select>
</fieldset>
<br>
</fieldset>
</form>
<p>List of selected data and their corresponding statistical analysis</p>
<section id="data">
</section>
<section>
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<th scope="col">Method</th>
<th scope="col">Count</th>
<th scope="col">Min</th>
<th scope="col">Max</th>
<th scope="col"><abbr title="Mean signed error">MSE</abbr></th>
<th scope="col"><abbr title="Mean absolute error">MAE</abbr></th>
<th scope="col">Median</th>
<th scope="col">Absolute Median</th>
<th scope="col"><abbr title="Root-mean square error ">RMSE</abbr></th>
<th scope="col">Variance</th>
<th scope="col"><abbr title="Standard deviation of the errors">SDE</abbr></th>
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