isayev / COMP6Links
COMP6 Benchmark dataset for ML potentials
☆40Updated 7 years ago
Alternatives and similar repositories for COMP6
Users that are interested in COMP6 are comparing it to the libraries listed below
Sorting:
- The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.☆64Updated 3 years ago
- tmQM dataset files☆53Updated 4 months ago
- Atoms In Molecules Neural Network Potential☆106Updated 5 years ago
- A data set of 20 million calculated off-equilibrium conformations for organic molecules☆98Updated 2 years ago
- Unifying machine learning and quantum chemistry with a deep neural network for molecular wavefunctions☆66Updated 5 years ago
- ☆50Updated 11 months ago
- A library to interface molecules and machine learning.☆62Updated 6 years ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆53Updated this week
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆63Updated 2 years ago
- AIMNet-NSE model☆45Updated last year
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆77Updated 3 years ago
- Keras layers for end-to-end learning with rdkit and pymatgen☆60Updated last year
- Force-field-enhanced Neural Networks optimized library☆57Updated this week
- High-performance operations for neural network potentials☆93Updated 5 months ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆100Updated last year
- Δ-QML for medicinal chemistry☆102Updated 3 months ago
- High level API for using machine learning models in OpenMM simulations☆119Updated 3 weeks ago
- A wrapper to run xtb inside Gaussian.☆22Updated 4 years ago
- ☆60Updated 3 weeks ago
- ☆35Updated last week
- Data analytics for molecular solids melting points☆31Updated 2 years ago
- “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…☆27Updated 5 years ago
- ☆84Updated 11 months ago
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Updated 5 years ago
- Computational chemistry benchmark data sets for non-covalent interactions☆29Updated 6 months ago
- Python library for adaptive QM/MM methods☆29Updated 5 years ago
- AMPtorch: Atomistic Machine Learning Package (AMP) - PyTorch☆60Updated 2 years ago
- A cross-platform application for visualization of molecular databases.☆33Updated 2 years ago
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆46Updated 3 years ago
- ML4Chem: Machine Learning for Chemistry and Materials☆98Updated 7 months ago