thynnine / pysic
Python library for advanced atomistic simulations
☆23Updated 7 years ago
Alternatives and similar repositories for pysic:
Users that are interested in pysic are comparing it to the libraries listed below
- A Python code to quickly derive ab initio parameterized force fields.☆41Updated last year
- ase interface for Quantum Espresso☆22Updated 4 years ago
- Parallel implementation of the Effective Fragment Potential Method☆24Updated 2 years ago
- Basis set optimization library for quantum chemistry☆34Updated last year
- Many-body dispersion library☆54Updated 6 months ago
- A Universal Force Engine☆36Updated 6 years ago
- Tight Binding Machine Learning Toolkit☆38Updated last week
- Tools to interface ChIMES with various external codes.☆22Updated 8 months ago
- ASE density-functional tight-binding calculator☆65Updated 2 months ago
- Automatically exported from code.google.com/p/elba-lammps☆20Updated 9 years ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆47Updated last year
- Library first implementation of the D3 dispersion correction☆64Updated last week
- MBX is an energy and force calculator for data-driven many-body simulations.☆36Updated 7 months ago
- LAMMPS tutorials for both beginners and advanced users: the article☆21Updated last week
- MDAnalysis wrapper around Packmol☆31Updated last year
- Python tool to manipulate Gaussian cube files☆41Updated last year
- KIM-based Learning-Integrated Fitting Framework for interatomic potentials.☆35Updated last week
- A Python module for scripting with Q-Chem☆14Updated 2 years ago
- Coarse-graining potentials from atomistic references made easy☆26Updated 3 years ago
- NIST Interatomic Potential Repository property calculation tools☆22Updated 11 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 8 months ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆49Updated 2 weeks ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 6 months ago
- The future of Packmol☆31Updated 3 weeks ago
- ☆10Updated 2 years ago
- Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters☆42Updated last month
- Flexible storage of chemical topology for molecular simulation☆58Updated this week
- Tool for finding atomic environments in crystal structures☆21Updated 9 months ago
- Python interface for Q-Chem☆22Updated last month
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆52Updated last month