Name: 23-Single-Element-DNPs all trajectories
License: GPL-3.0

Dataset

23-Single-Element-DNPs_all_trajectories

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Name	23-Single-Element-DNPs_all_trajectories
Extended ID	23-Single-Element-DNPs_all_trajectories__Andolina-Saidi__DS_whwcq2rzt2of_0
Description	The full trajectories from the VASP runs used to generate the 23-Single-Element-DNPs training sets. Configuration sets are available for each element.
Authors	Christopher M. Andolina Wissam A. Saidi
DOI	None https://commons.datacite.org/doi.org/None https://doi.datacite.org/dois/None https://doi.org/None Cite as: Andolina, C. M., and Saidi, W. A. "23-Single-Element-DNPs all trajectories." ColabFit, 2024. https://doi.org/None. For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types	atomic_forces cauchy_stress energy
Elements	Ag (3.13%) Al (6.14%) Au (3.44%) Co (3.25%) Cu (12.36%) Ge (3.28%) I (4.53%) Kr (4.14%) Li (4.04%) Mg (2.43%) Mo (2.86%) Nb (2.33%) Ni (3.2%) Os (2.22%) Pb (2.38%) Pd (7.32%) Pt (7.92%) Re (5.68%) Sb (4.7%) Sr (3.11%) Ti (2.53%) Zn (4.81%) Zr (4.2%)
Number of Configurations	108,644
Number of Atoms	2,352,424
Links	https://github.com/saidigroup/23-Single-Element-DNPs https://doi.org/10.1039/D3DD00046J
Configuration Sets by Name	23-Single-Element-DNPs_all_trajectories_Ag — Trajectories of element Ag from 23-Single-Element-DNPs_all_trajectories 23-Single-Element-DNPs_all_trajectories_Al — Trajectories of element Al from 23-Single-Element-DNPs_all_trajectories 23-Single-Element-DNPs_all_trajectories_Au — Trajectories of element Au from 23-Single-Element-DNPs_all_trajectories 23-Single-Element-DNPs_all_trajectories_Co — Trajectories of element Co from 23-Single-Element-DNPs_all_trajectories 23-Single-Element-DNPs_all_trajectories_Cu — Trajectories of element Cu from 23-Single-Element-DNPs_all_trajectories 23-Single-Element-DNPs_all_trajectories_Ge — Trajectories of element Ge from 23-Single-Element-DNPs_all_trajectories 23-Single-Element-DNPs_all_trajectories_I — Trajectories of element I from 23-Single-Element-DNPs_all_trajectories 23-Single-Element-DNPs_all_trajectories_Kr — Trajectories of element Kr from 23-Single-Element-DNPs_all_trajectories 23-Single-Element-DNPs_all_trajectories_Li — Trajectories of element Li from 23-Single-Element-DNPs_all_trajectories 23-Single-Element-DNPs_all_trajectories_Mg — Trajectories of element Mg from 23-Single-Element-DNPs_all_trajectories 23-Single-Element-DNPs_all_trajectories_Mo — Trajectories of element Mo from 23-Single-Element-DNPs_all_trajectories 23-Single-Element-DNPs_all_trajectories_Nb — Trajectories of element Nb from 23-Single-Element-DNPs_all_trajectories 23-Single-Element-DNPs_all_trajectories_Ni — Trajectories of element Ni from 23-Single-Element-DNPs_all_trajectories 23-Single-Element-DNPs_all_trajectories_Os — Trajectories of element Os from 23-Single-Element-DNPs_all_trajectories 23-Single-Element-DNPs_all_trajectories_Pb — Trajectories of element Pb from 23-Single-Element-DNPs_all_trajectories 23-Single-Element-DNPs_all_trajectories_Pd — Trajectories of element Pd from 23-Single-Element-DNPs_all_trajectories 23-Single-Element-DNPs_all_trajectories_Pt — Trajectories of element Pt from 23-Single-Element-DNPs_all_trajectories 23-Single-Element-DNPs_all_trajectories_Re — Trajectories of element Re from 23-Single-Element-DNPs_all_trajectories 23-Single-Element-DNPs_all_trajectories_Sb — Trajectories of element Sb from 23-Single-Element-DNPs_all_trajectories 23-Single-Element-DNPs_all_trajectories_Sr — Trajectories of element Sr from 23-Single-Element-DNPs_all_trajectories 23-Single-Element-DNPs_all_trajectories_Ti — Trajectories of element Ti from 23-Single-Element-DNPs_all_trajectories 23-Single-Element-DNPs_all_trajectories_Zn — Trajectories of element Zn from 23-Single-Element-DNPs_all_trajectories 23-Single-Element-DNPs_all_trajectories_Zr — Trajectories of element Zr from 23-Single-Element-DNPs_all_trajectories
Configuration Sets by ID	CS_23-Single-Element-DNPs_all_trajectories_Ag_DS_whwcq2rzt2of_0 CS_23-Single-Element-DNPs_all_trajectories_Al_DS_whwcq2rzt2of_0 CS_23-Single-Element-DNPs_all_trajectories_Au_DS_whwcq2rzt2of_0 CS_23-Single-Element-DNPs_all_trajectories_Co_DS_whwcq2rzt2of_0 CS_23-Single-Element-DNPs_all_trajectories_Cu_DS_whwcq2rzt2of_0 CS_23-Single-Element-DNPs_all_trajectories_Ge_DS_whwcq2rzt2of_0 CS_23-Single-Element-DNPs_all_trajectories_I_DS_whwcq2rzt2of_0 CS_23-Single-Element-DNPs_all_trajectories_Kr_DS_whwcq2rzt2of_0 CS_23-Single-Element-DNPs_all_trajectories_Li_DS_whwcq2rzt2of_0 CS_23-Single-Element-DNPs_all_trajectories_Mg_DS_whwcq2rzt2of_0 CS_23-Single-Element-DNPs_all_trajectories_Mo_DS_whwcq2rzt2of_0 CS_23-Single-Element-DNPs_all_trajectories_Nb_DS_whwcq2rzt2of_0 CS_23-Single-Element-DNPs_all_trajectories_Ni_DS_whwcq2rzt2of_0 CS_23-Single-Element-DNPs_all_trajectories_Os_DS_whwcq2rzt2of_0 CS_23-Single-Element-DNPs_all_trajectories_Pb_DS_whwcq2rzt2of_0 CS_23-Single-Element-DNPs_all_trajectories_Pd_DS_whwcq2rzt2of_0 CS_23-Single-Element-DNPs_all_trajectories_Pt_DS_whwcq2rzt2of_0 CS_23-Single-Element-DNPs_all_trajectories_Re_DS_whwcq2rzt2of_0 CS_23-Single-Element-DNPs_all_trajectories_Sb_DS_whwcq2rzt2of_0 CS_23-Single-Element-DNPs_all_trajectories_Sr_DS_whwcq2rzt2of_0 CS_23-Single-Element-DNPs_all_trajectories_Ti_DS_whwcq2rzt2of_0 CS_23-Single-Element-DNPs_all_trajectories_Zn_DS_whwcq2rzt2of_0 CS_23-Single-Element-DNPs_all_trajectories_Zr_DS_whwcq2rzt2of_0
Calculated Properties	PO_7336177032589437977546440 PO_7336903760336528801693111 PO_7337555529220483965509661 PO_7339816720531220594404606 PO_7341350568103645679081852 PO_7341742395896864194224817 PO_7342104207704472903695093 PO_7342252338141813914558990 PO_7345571977444587709120099 PO_7346139446865049527821413 PO_7346204545644087065925754 PO_7346419309416377213228344 PO_7346995254888015449547967 PO_7347032810920238595549450 PO_7355002064173799342739612 PO_7355221777672649387144642 PO_7356814850708235136956395 PO_7360111779854138927677946 PO_7360364840253857203767841 PO_7361887758781267034638350 PO_7364410030095064005620522 PO_7364647398256822372305945 PO_7367721498122834418957355 PO_7368265330001081672792950 PO_7369905160521638760572859 PO_7371563291939026498071733 PO_7374687396919778952313406 PO_7376903518268871126747208 PO_7381787345791353574082281 PO_7383281166276147573648240 PO_7385054832648126276048118 PO_7385300219426835882172847 PO_7388944270073602418217724 PO_7389799844462789456844535 PO_7391591984952887642293552 PO_7392981779272500532307250 PO_7394515723376250891159376 PO_7397599481481602310835857 PO_7398982826331953304903177 PO_7400502021573889384497835 PO_7402518962960515423631576 PO_7409383500402632870105803 PO_7411967471585489156555148 PO_7412115503871631128372184 PO_7414323167595971977058842 PO_7417258123395212225504595 PO_7420472063375173291823405 PO_7420588949978294789953804 PO_7422294863416746893750682 PO_7428680042428273554804969 PO_7428732968518004608144346 PO_7432974048406302223337823 PO_7433175315407768331796499 PO_7434061981794399033093031 PO_7436174885005419081147735 PO_7436669785217181124529650 PO_7438150442617721836450502 PO_7438798559738201856952110 PO_7441032307057326396704323 PO_7444202505770301832208315 PO_7446617173282529836117209 PO_7450851951653963417665343 PO_7454101868817589023443680 PO_7455903032103778344325322 PO_7459087008166746589925483 PO_7459319957782959529861436 PO_7461346339972658933898465 PO_7462653787560045284698615 PO_7462991894509062719299873 PO_7465715104446446582787782 PO_7466883793188420619754453 PO_7467717483327491857807050 PO_7471191153679696380254433 PO_7472426016252125862225573 PO_7473911861831871427659352 PO_7474990610058040922008172 PO_7475781353685161691998066 PO_7476611244082688976278316 PO_7481820061572271518396230 PO_7482279448976370497171985 PO_7484340684757257703831184 PO_7489057415460851131107334 PO_7489986872440013106934296 PO_7490598964030248890984838 PO_7490893114377198652909925 PO_7492767002271158501172295 PO_7493312383185959930797153 PO_7494347963679071928458248 PO_7496196999450555596807650 PO_7498950907669001762392734 PO_7499345838967407126814816 PO_7501611854771101077345438 PO_7505693082559799624576671 PO_7507842892522554202466857 PO_7511603271651175522839704 PO_7512193154857452507655763 PO_7515002452443712736372157 PO_7515601101803342778637154 PO_7516251473901482677919339 PO_7517398652725655865479519 PO_7518197356761168227276147 PO_7519525238257220454707847 PO_7522544132248558732107636 PO_7525713978230154818716691 PO_7527750998003136482833298 PO_7528586415947348727534631 PO_7529580121116634196430624 PO_7529765540984415151961301 PO_7531152993426314652596714
ColabFit ID	DS_whwcq2rzt2of_0
Files	colabfitspec.json

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