adrianasupady / fafoom
☆15Updated 5 years ago
Alternatives and similar repositories for fafoom:
Users that are interested in fafoom are comparing it to the libraries listed below
- Databases and Interoperability in Quantum Chemistry☆13Updated 7 years ago
- Automated Monte Carlo Conformational Searching with Python☆17Updated 4 years ago
- A PSI4 plugin for X-ray absorption spectra (XPS, NEXAFS, PP-NEXAFS)☆11Updated 11 months ago
- Coarse-graining potentials from atomistic references made easy☆26Updated 3 years ago
- Parallel implementation of the Effective Fragment Potential Method☆24Updated 2 years ago
- LigParGen python package version 2.3 (beta)☆13Updated this week
- Python wrapper for packmol molecule packing program☆11Updated 9 years ago
- A Python code to quickly derive ab initio parameterized force fields.☆41Updated last year
- A Python script for rendering cube files generated by Psi4☆17Updated 3 weeks ago
- python wrappers for generating training files for the ReaxFF code☆24Updated 11 years ago
- A library to interface molecules and machine learning.☆64Updated 5 years ago
- A simple cube file viewer based on pythreejs☆24Updated last year
- Quick Reaction Coordinate using Python☆38Updated 10 months ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆47Updated last year
- Set of scripts to automate the calculation of crystal lattice energies.☆14Updated 6 months ago
- Tools for ThermoML parsing☆20Updated 3 years ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 8 months ago
- ARC - Automatic Rate Calculator☆45Updated this week
- python scripts useful to users of computational chemistry software☆41Updated 2 years ago
- An API for the Polarizable Continuum Model☆33Updated last year
- AutoTST: A framework to perform automated transition state theory calculations☆38Updated 8 months ago
- Benchmark data for density-functional theory method development.☆14Updated last month
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆31Updated 6 months ago
- ☆67Updated 3 weeks ago
- JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields☆64Updated 7 months ago
- a python package for the interfacial analysis of molecular simulations☆84Updated 3 weeks ago
- Tight Binding Machine Learning Toolkit☆38Updated last week
- Python utilities for performing MECP (Minimum Energy Crossing Point) with Gaussian☆18Updated 4 years ago
- ☆20Updated last week
- systematic molecular fragmentation by annihilation☆11Updated 5 years ago