UPEIChemistry / tensor-field-networksLinks
TFN layers built using Tensorflow 2
☆13Updated 4 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
Sorting:
- Mindless molecule generator in a Python package.☆39Updated this week
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆47Updated 3 years ago
- AIMNet-NSE model☆46Updated 2 years ago
- Repository of Quantum Datasets Publicly Available☆54Updated 6 months ago
- 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…☆55Updated last year
- N-Dimensional MD engine with symmetry group constraints written in C☆50Updated last year
- Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"☆86Updated 3 years ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- Keras layers for end-to-end learning with rdkit and pymatgen☆62Updated last year
- Code for performing adversarial attacks on atomistic systems using NN potentials☆40Updated 3 years ago
- Machine learning predictions of bond dissociation energy☆66Updated last year
- learning coarse-grained force fields☆65Updated 4 years ago
- Δ-QML for medicinal chemistry☆105Updated 8 months ago
- Flow matching for accelerated simulation of atomic transport☆55Updated 2 months ago
- Force-field-enhanced Neural Networks optimized library☆78Updated last month
- Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"☆21Updated last year
- Unified Free Energy Dynamics (UFED) simulations with OpenMM☆35Updated 4 months ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆103Updated last year
- ☆54Updated 3 months ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆78Updated 8 months ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆58Updated last week
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆71Updated last week
- Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.☆75Updated 2 years ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆45Updated 7 months ago
- Repository for MD methods and analysis from submitted or published work☆20Updated 2 years ago
- COMP6 Benchmark dataset for ML potentials☆40Updated 7 years ago
- High-performance operations for neural network potentials☆95Updated last month
- Computational chemistry benchmark data sets for non-covalent interactions☆29Updated 11 months ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆72Updated 2 weeks ago
- ☆12Updated 2 years ago