Atomistic databases and software packages
| Database name | Datasize | Web |
|---|---|---|
| QM9 | 134k | http://quantum-machine.org/datasets/ |
| ANI | 20 mil | https://github.com/isayev/ANI1 dataset |
| MD17 | 1mil | http://quantum-machine.org/datasets/#md-datasets |
| Tox21 | 760k | https://tox21.gov/resources/ |
| CCCBDB | 2069 | https://cccbdb.nist.gov/ |
| HOPV15 | 350 | https://doi.org/10.6084/m9.figshare.1610063 |
| C2DB | 4000 | https://cmr.fysik.dtu.dk/c2db/c2db.html |
| FreeSolv | 504 | https://github.com/MobleyLab/FreeSolv |
| MP | 144k | https://materialsproject.org/ |
| OQMD | 816k | http://oqmd.org/ |
| AFLOW | 3.5 mil | http://www.aflowlib.org/ |
| JARVIS-DFT | 56k | https://jarvis.nist.gov/jarvisdft/ |
| JARVIS-FF | 2.5k | https://jarvis.nist.gov/jarvisff/ |
| NOMAD | 11 mil | https://nomad-lab.eu/prod/rae/gui/search |
| MCloud | 22mil | https://www.materialscloud.org/home#statistics |
| CoreMOF | 163k | https://mof.tech.northwestern.edu/ |
| QMOF | 22k | https://github.com/arosen93/QMOF |
| PDB | 183k | https://www.rcsb.org/ |
| PDBBind | 23k | http://www.pdbbind.org.cn/ |
| MOAD | 39k | http://www.bindingmoad.org/ |
| Modelname | Applications | Web |
|---|---|---|
| ALIGNN | Mol,Sol | https://github.com/usnistgov/alignn |
| SchNetPack | Mol,Sol | https://github.com/atomistic-machine-learning/schnetpack |
| CGCNN | Sol | https://github.com/txie-93/cgcnn |
| MEGNet | Mol,Sol | https://github.com/materialsvirtuallab/megnet |
| DimeNet | Mol | https://github.com/klicperajo/dimenet |
| MPNN | Mol | https://github.com/priba/nmpqc |
| ANI | Mol | https://github.com/isayev/ASEANI |
| Amp | Sol | https://bitbucket.org/andrewpeterson/amp |
| TensorMol | Mol | https://github.com/jparkhill/TensorMol |
| PROPhet | Sol | https://github.com/biklooost/PROPhet |
| DeepMD | Mol | https://github.com/deepmodeling/deepmd-kit |
| ænet | Sol | https://github.com/atomisticnet/aenet |
| E3NN | Mol | https://github.com/e3nn/e3nn |
| neural-fingerprint | Mol | https://github.com/HIPS/neural-fingerprint |
| DeepChemStable | Mol | https://github.com/MingCPU/DeepChemStable |
| MoleculeNet | Mol,Sol | https://github.com/deepchem/deepchem |
| dgl-lifesci | Prot | https://github.com/awslabs/dgl-lifesci |
| gnina | Prot | https://github.com/gnina/gnina |
Chemical formula
| Modelname | Web |
|---|---|
| MatMiner | https://github.com/hackingmaterials/matminer |
| MagPie | https://bitbucket.org/wolverton/magpie |
| DScribe | https://github.com/SINGROUP/dscribe |
| ElemNet | https://github.com/NU-CUCIS/ElemNet |
| IRNet | https://github.com/NU-CUCIS/IRNet |
| Roost | https://github.com/CompRhys/roost |
| CrabNet | https://github.com/anthony-wang/CrabNet |
| CFID-Chem | https://github.com/usnistgov/jarvis/ |
| Atom2vec | https://github.com/idocx/Atom2Vec |
SMILES and fragments
| Software name | Web |
|---|---|
| DeepSMILES | https://github.com/baoilleach/deepsmiles |
| ChemicalVAE | https://github.com/aspuru-guzik-group/chemicalvae |
| CVAE | https://github.com/jaechanglim/CVAE |
| DeepChem | https://github.com/deepchem/deepchem |
| DeepFRAG | https://git.durrantlab.pitt.edu/jdurrant/deepfrag/ |
| DeepFRAG-k | https://github.com/yaohangli/DeepFragK/ |
Spectra based
| DBname | Datasize | Web |
|---|---|---|
| MPXAS-DB | 490k | https://materialsproject.org/ |
| JVDielec.func. | 16k | http://jarvis.nist.gov/jarvisdft |
| JVInfrared | 5k | http://jarvis.nist.gov/jarvisdft |
| RRUFF | 3527 | https://rruff.info |
| ICDDXRD | 1076439 | https://www.icdd.com/pdf-product-summary/ |
| ICSDXRD | 150000 | https://icsd.nist.gov/ |
| MPXRD | 140000 | https://materialsproject.org/ |
| JVXRD | 60000 | https://jarvis.nist.gov/jarvisdft/ |
| Ramanopendb | 1133 | https://solsa.crystallography.net/rod/index.php |
| Chem.WebBook | 1133 | https://webbook.nist.gov/chemistry/ |
| SDBS | 34600 | http://sdbs.riodb.aist.go.jp/sdbs/cgi-bin/creindex.cgi |
| NMRShiftDB | 44371 | https://nmrshiftdb.nmr.uni-koeln.de/ |
| SpectraBase | ? | https://spectrabase.com/ |
| SOPspectrallib. | 325 | https://soprano.kikirpa.be/index.php?lib=sop |
| HTEM | 140000 | https://htem.nrel.gov/ |
| Softwarename | Applications | Webpage |
|---|---|---|
| DOSNet | Sol | https://github.com/vxfung/DOSnet |
| PCA-CGCNN | Sol | https://github.com/kihoon-bang/PCA-CGCNN |
| autoXRD | Sol | https://github.com/PV-Lab/autoXRD |
Image based
| DB Name | Link |
|---|---|
| JARVIS-STM | https://jarvis.nist.gov/jarvisstm |
| atomagined | https://github.com/MaterialEyes/atomagined |
| deep damage | https://git.rwth-aachen.de/Sandra.Korte.Kerzel/DeepDamage/ |
| NanoSEM | https://doi.org/10.1038/sdata.2018.172 |
| UHCSDB | http://hdl.handle.net/11256/940 |
| UHCS microconst. DB | http://hdl.handle.net/11256/964 |
| SmBFO | https://drive.google.com/ |
| Diranet | https://github.com/arturluis/diranet |
| Peregrine v2021-03 | https://doi.org/10.13139/ORNLNCCS/1779073 |
| Microscopy Datasets | https://github.com/Jerey-Ede/datasets/wiki |
| Package Name | Link |
|---|---|
| PyCroscopy | https://github.com/pycroscopy/pycroscopy |
| Prismatic | https://github.com/prism-em/prismatic |
| py4DSTEM | https://github.com/py4dstem/py4DSTEM |
| abTEM | https://github.com/jacobjma/abTEM |
| QSTEM | https://github.com/QSTEM/QSTEM |
| MuSTEM | https://github.com/HamishGBrown/MuSTEM |
| AICrystallographer | https://github.com/pycroscopy/AICrystallographer |
| AtomAI | https://github.com/pycroscopy/atomai |
| NionSwift | https://github.com/nion-software/nionswift |
| EENCM | https://github.com/ceright1/Prediction-material-property |
| DefectSegNet | https://github.com/rajatsainju/DefectSegNet |
| AMPIS | https://github.com/rccohn/AMPIS |
| partial-STEM | https://github.com/Jefrey-Ede/partial-STEM/tree/1.0.0 |
| ZeroCostDL4Mic | https://github.com/HenriquesLab/ZeroCostDL4Mic |
NLP
| Softwarename | Link |
|---|---|
| Borges | https://github.com/CederGroupHub/Borges |
| ChemDataExtractor | http://chemdataextractor.org |
| ChemicalTagger | https://github.com/BlueObelisk/chemicaltagger |
| ChemListem | https://bitbucket.org/rscapplications/chemlistem/ |
| ChemSpot | https://github.com/rockt/ChemSpot |
| LBNLP | https://github.com/lbnlp/lbnlp |
| mat2vec | https://github.com/materialsintelligence/mat2vec |
| MaterialsParser | https://github.com/CederGroupHub/MaterialParser |
| OSCAR4 | https://github.com/BlueObelisk/oscar4 |
| SynthesisProject | https://www.synthesisproject.org |
| tmChem | https://www.ncbi.nlm.nih.gov/research/bionlp/Tools/tmchem/ |
原始链接：
https://github.com/deepmaterials/dlmatreview
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