google / differentiable-atomistic-potentialsLinks
Automatically differentiable atomistic potentials for molecular simulations
☆56Updated 7 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:
- ☆21Updated 6 years ago
- Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)☆120Updated 3 years ago
- A fully autodifferentiable and variational HF☆42Updated 5 years ago
- Basis set optimization library for quantum chemistry☆35Updated 6 months ago
- ☆30Updated 5 years ago
- Implementation of a machine learned density functional☆36Updated last year
- A Python module for scripting with Q-Chem☆14Updated 3 years ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆71Updated this week
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆56Updated 2 months ago
- Tools to interface ChIMES with various external codes.☆24Updated 4 months ago
- Computational Statistical Mechanics Tutorials☆15Updated 13 years ago
- ASE density-functional tight-binding calculator☆68Updated 11 months ago
- Fast lightweight SOAP implementation for machine learning in quantum chemistry and materials physics.☆45Updated 6 years ago
- The course materials for "Machine Learning in Chemistry 101"☆84Updated 5 years ago
- Python tool to manipulate Gaussian cube files☆49Updated 2 years ago
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆22Updated last week
- PROPhet is a code to integrate machine learning techniques with first-principles quantum chemistry approaches☆65Updated 7 years ago
- tools for machine learning in condensed matter physics and quantum chemistry☆33Updated 3 years ago
- A scalable and versatile library to generate representations for atomic-scale learning☆83Updated last year
- Coarse-graining potentials from atomistic references made easy☆26Updated 4 years ago
- Gaussian Approximation Potential Training☆17Updated 3 years ago
- Python library written in C++ for calculation of local atomic structural environment☆69Updated last year
- Parallel implementation of the Effective Fragment Potential Method☆26Updated 3 months ago
- Python Topological Materials (pytopomat) is a code for easy, high-throughput analysis of topological materials.☆30Updated 4 years ago
- ☆39Updated 6 years ago
- Benchmark data for density-functional theory method development.☆17Updated last month
- A library to interface molecules and machine learning.☆62Updated 6 years ago
- Nested Sampling code☆34Updated 6 months ago
- HORTON: Helpful Open-source Research TOol for N-fermion systems☆100Updated 10 months ago
- An API for the Polarizable Continuum Model☆36Updated 2 years ago