google / differentiable-atomistic-potentialsLinks
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
Sorting:
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆53Updated this week
- Parallel implementation of the Effective Fragment Potential Method☆25Updated 3 years ago
- A fully autodifferentiable and variational HF☆42Updated 5 years ago
- An API for the Polarizable Continuum Model☆33Updated 2 years ago
- ☆21Updated 5 years ago
- Coarse-graining potentials from atomistic references made easy☆26Updated 3 years ago
- Implementation of a machine learned density functional☆35Updated last year
- A Universal Force Engine☆36Updated 6 years ago
- tools for machine learning in condensed matter physics and quantum chemistry☆34Updated 3 years ago
- Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)☆113Updated 3 years ago
- COMP6 Benchmark dataset for ML potentials☆40Updated 6 years ago
- Basis set optimization library for quantum chemistry☆35Updated this week
- helPME: an efficient library for particle mesh Ewald☆29Updated 3 years ago
- Fast computation of a gaussian and its derivative on a grid.☆30Updated last week
- JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields☆65Updated 9 months ago
- Databases and Interoperability in Quantum Chemistry☆13Updated 7 years ago
- Many-body dispersion library☆55Updated 8 months ago
- C++ and Python library for Polarizable Embedding☆22Updated 10 months ago
- ☆44Updated 3 weeks ago
- Tools to interface ChIMES with various external codes.☆22Updated 3 weeks ago
- PRinceton Orbital-Free Electronic Structure Software☆29Updated 4 years ago
- ASE density-functional tight-binding calculator☆67Updated 5 months ago
- ☆38Updated 5 years ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆33Updated 2 weeks ago
- MPI parallelization for PySCF☆34Updated 7 months ago
- A Python module for scripting with Q-Chem☆14Updated 2 years ago
- Code for performing adversarial attacks on atomistic systems using NN potentials☆38Updated 2 years ago
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆37Updated 3 weeks ago
- Calculation of the spherical Bessel descriptors for machine learning potentials.☆9Updated 5 years ago
- optking: A molecular geometry optimization program☆23Updated 4 months ago