isayev / COMP6
COMP6 Benchmark dataset for ML potentials
☆39Updated 6 years ago
Alternatives and similar repositories for COMP6:
Users that are interested in COMP6 are comparing it to the libraries listed below
- Atoms In Molecules Neural Network Potential☆102Updated 5 years ago
- The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.☆62Updated 2 years ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆45Updated 3 weeks ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆68Updated 2 years ago
- tmQM dataset files☆46Updated 5 months ago
- ☆44Updated 4 months ago
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆42Updated 2 years ago
- High level API for using machine learning models in OpenMM simulations☆86Updated 5 months ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆56Updated this week
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆95Updated 6 months ago
- ☆47Updated 3 weeks ago
- Molecular structure optimizer☆114Updated 2 years ago
- ☆57Updated 2 months ago
- A collection of tools and databases for atomistic machine learning☆46Updated 3 years ago
- AIMNet-NSE model☆42Updated last year
- A library to interface molecules and machine learning.☆65Updated 5 years ago
- A cross-platform application for visualization of molecular databases.☆33Updated last year
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆51Updated 8 months ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆65Updated this week
- “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…☆26Updated 4 years ago
- Δ-QML for medicinal chemistry☆98Updated last year
- Efficient And Fully Differentiable Extended Tight-Binding☆80Updated this week
- ☆34Updated last month
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆62Updated last month
- Generate and predict molecular electron densities with Euclidean Neural Networks☆44Updated last year
- ☆82Updated 4 months ago
- Unifying machine learning and quantum chemistry with a deep neural network for molecular wavefunctions☆61Updated 5 years ago
- A framework for performing active learning for training machine-learned interatomic potentials.☆31Updated 2 months ago
- code for single-ended and double-ended molecular GSM☆55Updated last week
- A data set of 20 million calculated off-equilibrium conformations for organic molecules☆96Updated 2 years ago