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:
- Coarse-graining potentials from atomistic references made easy☆26Updated 3 years ago
- Implementation of a machine learned density functional☆35Updated last year
- Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)☆114Updated 3 years ago
- ☆21Updated 5 years ago
- A fully autodifferentiable and variational HF☆42Updated 5 years ago
- python library for atomistic machine learning☆84Updated last week
- Basis set optimization library for quantum chemistry☆35Updated 3 weeks ago
- Arbitrary-order derivatives of popular electronic structure methods, such as Hartree-Fock and coupled cluster theory.☆67Updated 10 months ago
- Python energy landscape explorer☆98Updated 6 years ago
- JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields☆65Updated 9 months ago
- N-Dimensional MD engine with symmetry group constraints written in C☆48Updated 11 months ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆53Updated last week
- Pytorch Implementation of Real Space Quantum Monte Carlo Simulations of Molecular Systems☆28Updated 2 months ago
- Code for performing adversarial attacks on atomistic systems using NN potentials☆39Updated 2 years ago
- Implementation of the EMUS algorithm for recombining multiple biased data sources in python☆14Updated last year
- Software Suite for Advanced General Ensemble Simulations☆88Updated 2 years ago
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆51Updated this week
- ASE density-functional tight-binding calculator☆67Updated 5 months ago
- PROPhet is a code to integrate machine learning techniques with first-principles quantum chemistry approaches☆65Updated 7 years ago
- Python framework for generating and validating pseudo potentials☆44Updated last year
- A scalable and versatile library to generate representations for atomic-scale learning☆81Updated last year
- The course materials for "Machine Learning in Chemistry 101"☆79Updated 4 years ago
- A Computational Chemistry DataBase☆41Updated 4 years ago
- A plugin that allows the use of Tensorflow in Hoomd-Blue for GPU-accelerated ML+MD☆32Updated 11 months ago
- A library that enables code interoperability via the MolSSI Driver Interface.☆33Updated 5 months ago
- tools for machine learning in condensed matter physics and quantum chemistry☆33Updated 3 years ago
- Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.☆93Updated this week
- ☆30Updated 5 years ago
- A JAX-based Differentiable Density Functional Theory Framework for Materials☆28Updated this week
- ☆60Updated last week