theochem / denspartLinks
Atoms-in-molecules density partitioning schemes based on stockholder recipe
☆22Updated this week
Alternatives and similar repositories for denspart
Users that are interested in denspart are comparing it to the libraries listed below
Sorting:
- PyTorch Autodiff DFT-D4 Implementation.☆21Updated last week
- Basis set optimization library for quantum chemistry☆35Updated 2 months ago
- This repository contains wrapper scripts compatible with the otool_external interface in ORCA.☆29Updated 3 weeks ago
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Updated 2 years ago
- Python library for numerical integration, interpolation, and differentiation on (molecular) grids.☆69Updated 2 months ago
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆18Updated this week
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆32Updated 11 months ago
- Gaussian Approximation Potential Training☆17Updated 3 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆54Updated 3 weeks ago
- ☆26Updated 10 months ago
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆52Updated last year
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated last month
- Mr. Network is a python reaction-network for molecular systems☆11Updated 3 years ago
- Fast continuum solvation based on domain decomposition☆24Updated last month
- Computational Chemistry Input Generator☆50Updated 10 months ago
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆29Updated 3 weeks ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 11 months ago
- Tracking citations of atomistic simulation engines☆24Updated this week
- Electronegativity equilibration model for atomic partial charges☆20Updated last week
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆53Updated this week
- ☆26Updated last week
- Automated workflow to predict multireference character of molecules in quantum chemistry calculation☆22Updated 2 years ago
- A program to automatically generate volcano plots for catalysis.☆15Updated 9 months ago
- APDFT calculates quantumchemical results for many molecules at once.☆14Updated 2 years ago
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆54Updated 2 months ago
- KIM-based Learning-Integrated Fitting Framework for interatomic potentials.☆38Updated last week
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆44Updated 3 months ago
- A Computational Chemistry DataBase☆42Updated 4 years ago
- quantum chemistry common driver and databases☆17Updated 2 years ago
- ☆61Updated 2 months ago