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
- A PSI4 plugin for X-ray absorption spectra (XPS, NEXAFS, PP-NEXAFS)☆11Updated 9 months 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 last month
- Create of Local Copy of the famous EMSL Basis Set Exhange. No more lag and a API for scripting.☆16Updated 7 years ago
- Parallel implementation of the Effective Fragment Potential Method☆24Updated 2 years ago
- Analyse Rotational Diffusion Tensor from MD Simulations☆16Updated 3 months ago
- Automated Monte Carlo Conformational Searching with Python☆17Updated 4 years ago
- Python wrapper for packmol molecule packing program☆10Updated 9 years ago
- A library to interface molecules and machine learning.☆64Updated 5 years ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆46Updated last year
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆30Updated 4 months ago
- Python tool to manipulate Gaussian cube files☆41Updated last year
- Quick Reaction Coordinate using Python☆38Updated 7 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆30Updated 6 months ago
- Tools for ThermoML parsing☆20Updated 3 years ago
- Benchmark data for density-functional theory method development.☆14Updated 5 months ago
- code for single-ended and double-ended molecular GSM☆55Updated 3 weeks ago
- a tool for creating Molecular Dynamics-ready models of polymeric systems☆22Updated 5 years ago
- ☆62Updated 3 weeks ago
- systematic molecular fragmentation by annihilation☆11Updated 5 years ago
- Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular☆46Updated 4 months ago
- ☆42Updated this week
- python wrappers for generating training files for the ReaxFF code☆23Updated 10 years ago
- A library that enables code interoperability via the MolSSI Driver Interface.☆33Updated 3 weeks ago
- Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.☆52Updated 11 months ago
- A python script to plot an energy level diagram from an input file.☆27Updated 4 years ago
- AC 209 Data Science Final project - A data driven, Quantum Mechanical understanding of Chemistry AKA Trying to make sense of 134k quantum…☆16Updated 9 years ago
- ase interface for Quantum Espresso☆21Updated 3 years ago
- Wave-function analysis tool library☆26Updated 4 months ago