rar-ensemble / MATILDA.FTLinks
☆11Updated 5 months ago
Alternatives and similar repositories for MATILDA.FT
Users that are interested in MATILDA.FT are comparing it to the libraries listed below
Sorting:
- Builder for molecular systems☆17Updated this week
- Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".☆21Updated last year
- ARC - Automatic Rate Calculator☆48Updated this week
- Benchmark CPUs and GPUs by running molecular dynamics simulations in LAMMPS☆15Updated 3 years ago
- An python script implementation to solve classical Density Functional Theory for Lennard-Jones fluids on 1D and 3D geometries☆24Updated last year
- A framework for conducting polymer reference interaction site model (PRISM) calculations☆45Updated 3 weeks ago
- A set of tutorials to introduce new users to mBuild☆11Updated 4 years ago
- Solvent accessible surface area calculation☆20Updated 10 months ago
- Corrections to the text of the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edition, Oxford Un…☆32Updated 2 years ago
- Massively parallel hybrid particle-field molecular dynamics in Python.☆30Updated last year
- Sample code from Allen & Tildesley's Computer Simulation of Liquids, 1st Ed. See https://github.com/Allen-Tildesley/examples for moderni…☆18Updated 8 years ago
- PyTorch Autodiff DFT-D4 Implementation.☆23Updated 2 weeks ago
- Basis set optimization library for quantum chemistry☆36Updated 7 months ago
- Bottom-up Open-source Coarse-graining Software☆21Updated last year
- MESS: Modern Electronic Structure Simulations☆20Updated last year
- C++ and Python library for Polarizable Embedding☆22Updated last month
- Electronegativity equilibration model for atomic partial charges☆22Updated 2 months ago
- A flexible and performant framework for training machine learning potentials.☆32Updated this week
- Computational Statistical Mechanics Tutorials☆15Updated 13 years ago
- Geometrical Counter-Poise Correction☆13Updated last year
- Polymer Self-Consistent Field Theory (C++/CUDA version)☆40Updated this week
- Machine learning interatomic potential for condensed-phase reactive chemistry☆21Updated last year
- This repository contains wrapper scripts compatible with the otool_external interface in ORCA.☆38Updated 2 weeks ago
- Resources for teaching quantum chemistry courses in Bonn☆42Updated 6 months ago
- ☆11Updated last year
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆23Updated last week
- libdlfind is a C-API and Python interface to the DL-FIND geometry optimization library☆23Updated last year
- Many-body dispersion library☆59Updated 3 months ago
- The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-in…☆50Updated 3 years ago
- Fast continuum solvation based on domain decomposition☆26Updated 3 months ago