openmm / NNPOpsLinks
High-performance operations for neural network potentials
☆93Updated 9 months ago
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☆132Updated 2 weeks ago
- Force-field-enhanced Neural Networks optimized library☆64Updated last week
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆48Updated 3 years ago
- Repository of Quantum Datasets Publicly Available☆54Updated 5 months ago
- A package for all physics based/related models☆53Updated last year
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆103Updated last year
- Atoms In Molecules Neural Network Potential☆107Updated 6 years ago
- learning coarse-grained force fields☆65Updated 4 years ago
- ☆64Updated 3 weeks 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
- A fast solver for large scale MBAR/UWHAM equations☆40Updated last year
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆70Updated last week
- Δ-QML for medicinal chemistry☆104Updated 7 months ago
- An open source Python framework for transition interface and path sampling calculations.☆114Updated 6 months ago
- Efficient And Fully Differentiable Extended Tight-Binding☆109Updated this week
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆71Updated last week
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆161Updated 2 weeks ago
- ☆61Updated 4 months ago
- ☆86Updated last month
- Chemoinformatics toolkit with support for inorganic molecules☆44Updated last month
- A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM☆56Updated 3 weeks ago
- tmQM dataset files☆58Updated 8 months ago
- Poltype 2: Automated Parameterization for AMOEBA☆51Updated 3 weeks ago
- The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.☆67Updated 3 years ago
- MACE-OFF23 models☆53Updated 10 months ago
- Unified Free Energy Dynamics (UFED) simulations with OpenMM☆35Updated 3 months ago
- OpenMM plugin to interface with XTB☆18Updated last month
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆94Updated this week
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆80Updated 3 years ago