openmm / NNPOpsLinks
High-performance operations for neural network potentials
☆102Updated this week
Alternatives and similar repositories for NNPOps
Users that are interested in NNPOps are comparing it to the libraries listed below
Sorting:
- High level API for using machine learning models in OpenMM simulations☆143Updated this week
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆47Updated 4 years ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆105Updated last year
- Force-field-enhanced Neural Networks optimized library☆81Updated last month
- Atoms In Molecules Neural Network Potential☆107Updated 6 years ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- Efficient And Fully Differentiable Extended Tight-Binding☆115Updated 3 weeks ago
- learning coarse-grained force fields☆65Updated 4 years ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆99Updated last 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…☆55Updated last year
- An open source Python framework for transition interface and path sampling calculations.☆116Updated last month
- Δ-QML for medicinal chemistry☆106Updated 9 months ago
- The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.☆68Updated 3 years ago
- Physical validation of molecular simulations☆57Updated last month
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆72Updated 2 weeks ago
- A package for all physics based/related models☆54Updated last year
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆72Updated this week
- tmQM dataset files☆64Updated 10 months ago
- ☆62Updated 7 months ago
- A fast solver for large scale MBAR/UWHAM equations☆40Updated last year
- Repository of Quantum Datasets Publicly Available☆57Updated 7 months ago
- OpenMM plugin to define forces with neural networks☆32Updated 6 years ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆85Updated 3 years ago
- ☆86Updated 4 months ago
- Enhanced sampling methods for molecular dynamics simulations☆42Updated 3 years ago
- An example of how to write a plugin for OpenMM☆31Updated 2 years ago
- A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format☆31Updated last month
- 📐 Symmetry-corrected RMSD in Python☆110Updated last month
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆88Updated this week
- A collection of QM data for training potential functions☆190Updated 11 months ago