UPEIChemistry / tensor-field-networks
TFN layers built using Tensorflow 2
☆13Updated 3 years ago
Alternatives and similar repositories for tensor-field-networks:
Users that are interested in tensor-field-networks are comparing it to the libraries listed below
- AIMNet-NSE model☆42Updated last year
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆47Updated this week
- 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…☆52Updated 9 months ago
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆43Updated 3 years ago
- Automated reaction discovery and dataset generation with the growing string method☆17Updated 5 years ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆56Updated last week
- Mindless molecule generator in a Python package.☆22Updated this week
- Δ-QML for medicinal chemistry☆98Updated last year
- fast functionalisation of molecules☆36Updated 3 years ago
- ☆48Updated last month
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆29Updated 2 years ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆30Updated last week
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆79Updated 2 weeks ago
- A package for all physics based/related models☆44Updated 5 months ago
- A collection of molecular optimisers and property calculators for use with stk.☆23Updated 2 months ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆32Updated 2 years ago
- A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM☆38Updated this week
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆34Updated 3 years ago
- Computational Chemistry☆22Updated 4 months ago
- ☆45Updated 5 months ago
- Enable cheminformatics and quantum chemistry☆72Updated last year
- Machine learning predictions of bond dissociation energy☆57Updated 5 months ago
- Partial Charge assignment for Molecular Dynamics☆17Updated 6 months ago
- utilities for calculating bond dissociation energies☆33Updated 2 years ago
- ☆41Updated last month
- A comprehensive toolkit for predicting free energies☆51Updated last month
- ☆25Updated last year
- ☆19Updated 2 years ago
- https://arxiv.org/abs/2102.11439☆20Updated 3 years ago
- Repository of Quantum Datasets Publicly Available☆42Updated 3 weeks ago