pele-python / mcpeleLinks
Monte Carlo and parallel tempering routines built on the pele foundation
☆21Updated last year
Alternatives and similar repositories for mcpele
Users that are interested in mcpele are comparing it to the libraries listed below
Sorting:
- Python energy landscape explorer☆98Updated 6 years ago
- Arbitrary-order derivatives of popular electronic structure methods, such as Hartree-Fock and coupled cluster theory.☆65Updated 9 months ago
- Software Suite for Advanced General Ensemble Simulations☆87Updated 2 years ago
- A python module for manipulating cartesian and internal coordinates.☆79Updated last month
- Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)☆111Updated 3 years ago
- Automatically differentiable atomistic potentials for molecular simulations☆55Updated 6 years ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆51Updated this week
- Python package for generating Markov state models☆18Updated 2 years ago
- polygon (ring network) discovery from XYZ files☆10Updated 8 years ago
- COMP6 Benchmark dataset for ML potentials☆39Updated 6 years ago
- Implementation of a machine learned density functional☆36Updated 11 months ago
- The new generation molecular viewer for IPython notebook☆82Updated 5 years ago
- funsies is a lightweight workflow engine 🔧☆41Updated 3 years ago
- Code for performing adversarial attacks on atomistic systems using NN potentials☆38Updated 2 years ago
- Huxel: Huckel model + JAX (parameter optimization)☆10Updated 2 years ago
- A fully autodifferentiable and variational HF☆42Updated 4 years ago
- This software allows users to perform statistical test to determine if a given molecular simulation is consistent with the thermodynamic …☆14Updated 7 years ago
- ML4Chem: Machine Learning for Chemistry and Materials☆96Updated 5 months ago
- Finite element methods for electronic structure calculations on small systems☆38Updated last month
- python library for atomistic machine learning☆78Updated 3 weeks ago
- Pytorch Implementation of Real Space Quantum Monte Carlo Simulations of Molecular Systems☆27Updated 3 weeks ago
- Molecular structure optimizer☆118Updated 2 years ago
- This is a mirror. Please check our main website on gitlab.☆29Updated 3 weeks ago
- Differentiable molecular simulation of proteins with a coarse-grained potential☆55Updated 2 months ago
- The Free Energy and Advanced Sampling Simulation Toolkit (FEASST) is a free and open-source software to conduct molecular- and particle-b…☆40Updated 3 weeks ago
- Differentiate all the things!☆150Updated this week
- Geometry optimization code that includes the TRIC coordinate system☆180Updated 4 months ago
- Tinker-HP: High-Performance Massively Parallel Evolution of Tinker on CPUs & GPUs☆89Updated 7 months ago
- Python tool to manipulate Gaussian cube files☆42Updated last year
- Datasets for open forcefield parameterization and development☆11Updated 5 years ago