theochem / denspartLinks
Atoms-in-molecules density partitioning schemes based on stockholder recipe
☆22Updated last week
Alternatives and similar repositories for denspart
Users that are interested in denspart are comparing it to the libraries listed below
Sorting:
- Python library for optimizing molecular structures and determining chemical reaction pathways.☆17Updated last year
- PyTorch Autodiff DFT-D4 Implementation.☆20Updated last week
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Updated last year
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆49Updated last year
- This repository contains wrapper scripts compatible with the otool_external interface in ORCA.☆23Updated last week
- ☆26Updated last month
- A software for automating materials science computations☆31Updated last month
- Electronegativity equilibration model for atomic partial charges☆19Updated 2 months ago
- Tracking citations of atomistic simulation engines☆23Updated last week
- AutoTST: A framework to perform automated transition state theory calculations☆40Updated 11 months ago
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆16Updated this week
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 11 months ago
- Quick Reaction Coordinate using Python☆39Updated last year
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆25Updated this week
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆53Updated this week
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆32Updated 8 months ago
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆51Updated 9 months ago
- APDFT calculates quantumchemical results for many molecules at once.☆14Updated 2 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆52Updated 2 months ago
- Training and evaluating machine learning models for atomistic systems.☆34Updated this week
- quantum chemistry common driver and databases☆17Updated 2 years ago
- Moment Invariants Local Atomic Descriptor☆32Updated 10 months ago
- The architector python package - for 3D metal complex design. C22085☆61Updated last week
- Basis set optimization library for quantum chemistry☆35Updated 2 weeks ago
- PyTorch Autodiff DFT-D3 Implementation.☆19Updated last week
- Solvent accessible surface area calculation☆18Updated 4 months ago
- ☆17Updated 8 months ago
- Computational Chemistry Input Generator☆48Updated 8 months ago
- ☆22Updated 2 years ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆17Updated 3 years ago