VeloxChem / vlxmanLinks
Website documentation for the VeloxChem program.
☆15Updated last week
Alternatives and similar repositories for vlxman
Users that are interested in vlxman are comparing it to the libraries listed below
Sorting:
- Computational Chemistry Input Generator☆50Updated last week
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Updated 2 years ago
- ☆12Updated last week
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 2 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆54Updated last month
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆18Updated 3 weeks ago
- Python tools for quantum chemical calculations☆20Updated last year
- Quick Reaction Coordinate using Python☆39Updated last year
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆32Updated 11 months ago
- Python-based library for working with computational chemistry files☆21Updated 6 months ago
- Gaussian Approximation Potential Training☆17Updated 3 years ago
- PyTorch Autodiff DFT-D4 Implementation.☆21Updated this week
- Basis set optimization library for quantum chemistry☆35Updated 3 months ago
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆52Updated last year
- quantum chemistry common driver and databases☆17Updated 2 years ago
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆22Updated last week
- The core of the SEAMM environment and graphical interface.☆14Updated 3 weeks ago
- Workflow for CONNectivity preserving Geometry Optimization☆11Updated 4 years ago
- A Python implementation of the direct MaxFlux method for transition state search☆32Updated 2 months ago
- Implementation of various machine learning representations for molecules☆25Updated 3 years ago
- Extended conductor-like polarizable continuum solvation model☆21Updated 7 months ago
- TAMkin is a post-processing toolkit for thermochemistry and kinetics analysis.☆23Updated last year
- ☆26Updated last week
- fast functionalisation of molecules☆37Updated 3 years ago
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆11Updated last year
- kinetic isotope effect prediction with Gaussian☆16Updated 2 years ago
- A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.☆14Updated 8 months ago
- ☆21Updated last week
- ☆14Updated last week
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆27Updated last year