pele-python / peleLinks
Python energy landscape explorer
☆99Updated 2 weeks ago
Alternatives and similar repositories for pele
Users that are interested in pele are comparing it to the libraries listed below
Sorting:
- Automatically differentiable atomistic potentials for molecular simulations☆56Updated 7 years ago
- Arbitrary-order derivatives of popular electronic structure methods, such as Hartree-Fock and coupled cluster theory.☆70Updated last year
- Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)☆120Updated 3 years ago
- Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.☆97Updated 2 months ago
- Software Suite for Advanced General Ensemble Simulations☆89Updated 2 years ago
- A scalable and versatile library to generate representations for atomic-scale learning☆82Updated last year
- Phoenics: Bayesian optimization for efficient experiment planning☆94Updated 6 years ago
- Deep learning meets molecular dynamics.☆187Updated 6 years ago
- A Universal Force Engine☆36Updated 7 years ago
- Implementation of a machine learned density functional☆35Updated last year
- A python module for manipulating cartesian and internal coordinates.☆85Updated 2 months ago
- A fully autodifferentiable and variational HF☆42Updated 5 years ago
- Python tool to manipulate Gaussian cube files☆49Updated 2 years ago
- HORTON: Helpful Open-source Research TOol for N-fermion systems☆99Updated 9 months ago
- Agent-based sequential learning software for materials discovery☆63Updated last year
- ASE density-functional tight-binding calculator☆68Updated 10 months ago
- ☆21Updated 6 years ago
- Basis set optimization library for quantum chemistry☆35Updated 5 months ago
- python module for performing blocking analysis on data containing serial correlations☆44Updated last year
- Many-body dispersion library☆56Updated last month
- Self-describing sparse tensor data format for atomistic machine learning and beyond☆90Updated this week
- Nested Sampling code☆34Updated 5 months ago
- Molecular structure optimizer☆127Updated 2 years ago
- A library to interface molecules and machine learning.☆62Updated 6 years ago
- polygon (ring network) discovery from XYZ files☆10Updated 9 years ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆70Updated this week
- Geometry optimization code that includes the TRIC coordinate system☆193Updated 3 weeks ago
- ARC - Automatic Rate Calculator☆46Updated this week
- A plugin that allows the use of Tensorflow in Hoomd-Blue for GPU-accelerated ML+MD☆33Updated last year
- A Python module for scripting with Q-Chem☆14Updated 3 years ago