google / differentiable-atomistic-potentials
Automatically differentiable atomistic potentials for molecular simulations
☆55Updated 6 years ago
Alternatives and similar repositories for differentiable-atomistic-potentials:
Users that are interested in differentiable-atomistic-potentials are comparing it to the libraries listed below
- Coarse-graining potentials from atomistic references made easy☆26Updated 3 years ago
- Implementation of a machine learned density functional☆36Updated 9 months ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆48Updated last month
- ☆21Updated 5 years ago
- Parallel implementation of the Effective Fragment Potential Method☆24Updated 2 years ago
- A scalable and versatile library to generate representations for atomic-scale learning☆80Updated last year
- Basis set optimization library for quantum chemistry☆34Updated last year
- tools for machine learning in condensed matter physics and quantum chemistry☆34Updated 2 years ago
- A fully autodifferentiable and variational HF☆41Updated 4 years ago
- Nudged-Elastic Band implementation in python☆24Updated 8 years ago
- Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)☆109Updated 3 years ago
- ☆43Updated this week
- Many-body dispersion library☆54Updated 5 months ago
- helPME: an efficient library for particle mesh Ewald☆28Updated 3 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆50Updated last month
- Python package for evaluating integrals of Gaussian type orbitals in electronic structure calculations☆27Updated last week
- A class for conversion between zmatrices and cartesian coordinates☆33Updated 4 years ago
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆45Updated 5 months ago
- Fast lightweight SOAP implementation for machine learning in quantum chemistry and materials physics.☆44Updated 5 years ago
- JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields☆62Updated 6 months ago
- Python tool to manipulate Gaussian cube files☆41Updated last year
- Flexible storage of chemical topology for molecular simulation☆57Updated last week
- A library that enables code interoperability via the MolSSI Driver Interface.☆33Updated last month
- Tinker-HP: High-Performance Massively Parallel Evolution of Tinker on CPUs & GPUs☆86Updated 4 months ago
- Molecular structure optimizer☆115Updated 2 years ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆50Updated 2 years ago
- ASE density-functional tight-binding calculator☆63Updated 2 months ago
- Library first implementation of the D3 dispersion correction☆60Updated last week
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆31Updated last year
- ☆58Updated 4 months ago