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:
- Implementation of a machine learned density functional☆35Updated last year
- Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)☆115Updated 3 years ago
- ☆21Updated 6 years ago
- tools for machine learning in condensed matter physics and quantum chemistry☆33Updated 3 years ago
- Basis set optimization library for quantum chemistry☆35Updated 3 months ago
- A fully autodifferentiable and variational HF☆42Updated 5 years ago
- ASE density-functional tight-binding calculator☆67Updated 8 months ago
- A scalable and versatile library to generate representations for atomic-scale learning☆82Updated last year
- ☆39Updated 6 years ago
- Fast lightweight SOAP implementation for machine learning in quantum chemistry and materials physics.☆45Updated 6 years ago
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆55Updated last week
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆55Updated this week
- JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields☆69Updated last year
- Arbitrary-order derivatives of popular electronic structure methods, such as Hartree-Fock and coupled cluster theory.☆69Updated last year
- The course materials for "Machine Learning in Chemistry 101"☆82Updated 4 years ago
- Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.☆96Updated 3 weeks ago
- Python library for numerical integration, interpolation, and differentiation on (molecular) grids.☆69Updated 2 months ago
- PROPhet is a code to integrate machine learning techniques with first-principles quantum chemistry approaches☆65Updated 7 years ago
- python library for atomistic machine learning☆87Updated 2 weeks ago
- New version of dft-book for Quantum Espresso☆46Updated 5 years ago
- A simple cube file viewer based on pythreejs☆25Updated 2 years ago
- PRinceton Orbital-Free Electronic Structure Software☆30Updated 5 years ago
- A Computational Chemistry DataBase☆43Updated 4 years ago
- Coarse-graining potentials from atomistic references made easy☆26Updated 4 years ago
- Fast computation of a gaussian and its derivative on a grid.☆31Updated 2 weeks ago
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆34Updated last year
- A Python module for scripting with Q-Chem☆14Updated 3 years ago
- Library first implementation of the D3 dispersion correction☆71Updated last month
- N-Dimensional MD engine with symmetry group constraints written in C☆50Updated last year
- Tools to interface ChIMES with various external codes.☆22Updated last month