☆11Apr 16, 2021Updated 4 years ago
Alternatives and similar repositories for GAFF-foyer
Users that are interested in GAFF-foyer are comparing it to the libraries listed below
Sorting:
- A lightweight package with the periodic table of the elements☆12Apr 1, 2021Updated 4 years ago
- Sample molecular simulation workflows using a MoSDeF and community tools☆17Jul 19, 2022Updated 3 years ago
- An interactive structure viewer alongside its simulated diffraction pattern☆19Mar 2, 2026Updated last week
- A package for atom-typing as well as applying and disseminating forcefields☆141Updated this week
- Conda recipes for Glotzer Lab software on HPC resources☆12Feb 17, 2026Updated 2 weeks ago
- MoSDeF compatible wrapper for Cassandra Monte Carlo code☆14Nov 12, 2024Updated last year
- A hierarchical, component based molecule builder☆208Updated this week
- A package for deriving coarse-grain potentials using MultiState Iterative Boltzmann Inversion (MS-IBI)☆18Updated this week
- For advanced physics-driven combined with neural network enhancement force field.☆17Updated this week
- Rapidly visualize signac projects through a customizable dashboard interface.☆16Updated this week
- A VMD molfile plugin reader for HOOMD-blue GSD files.☆20Nov 12, 2024Updated last year
- Cassandra is a Monte Carlo package to conduct atomistic simulations.☆51Nov 4, 2025Updated 4 months ago
- Dandelion - Codes for automated and efficient sampling of chemical reaction space for MLIP training☆24Mar 7, 2025Updated last year
- Flexible storage of chemical topology for molecular simulation☆68Updated this week
- ☆80Dec 18, 2024Updated last year
- VeloxChem is a Python-based open source quantum chemistry software developed for computing molecular properties and a variety of spectros…☆48Updated this week
- Conversion tool for molecular simulations☆225Jan 22, 2026Updated last month
- Dihedral scanner with wavefront propagation☆35May 3, 2025Updated 10 months ago
- Systematic force field optimization.☆158Updated this week
- ☆10Jun 7, 2023Updated 2 years ago
- The future of Packmol☆40Updated this week
- Parameter/topology editor and molecular simulator☆448Jan 12, 2026Updated last month
- RPMD and rate constant calculations on black-box potential energy surfaces☆15Feb 8, 2026Updated last month
- ☆10Mar 5, 2025Updated last year
- This is a mirror repository of gpu4pyscf. Please refer to https://github.com/pyscf/gpu4pyscf for the latest development.☆16Updated this week
- ☆29Jan 15, 2026Updated last month
- ☆12Nov 20, 2025Updated 3 months ago
- Automated Complex Generator☆14Dec 16, 2024Updated last year
- Open Source, Prepare a molecular dynamic simulation from scratch without installing local VMD, use LigParGen for topology, it is one of t…☆13Jul 3, 2023Updated 2 years ago
- ☆11Jul 18, 2022Updated 3 years ago
- A program to automatically perform microkinetic modeling and generate microkinetic volcano plots for homogeneous catalysis reactions usin…☆14Jan 1, 2026Updated 2 months ago
- ☆47Feb 2, 2026Updated last month
- ☆14Apr 15, 2024Updated last year
- A new python package to visualize molecules in dots hover☆13Feb 15, 2024Updated 2 years ago
- Chemical Data Science and Engineering - University of Toronto☆22Nov 21, 2025Updated 3 months ago
- Tutorials about computational chemistry☆13Sep 22, 2024Updated last year
- CLI tools for Slurm clusters☆13Dec 19, 2025Updated 2 months ago
- Repository for the paper "Bayesian Model Selection of Lithium-Ion Battery Models via Bayesian Quadrature"☆14Apr 3, 2024Updated last year
- Molar is a database management to make it easy to store experiment whether computational or not☆11Jul 15, 2022Updated 3 years ago