mrauha / compchem_startLinks
How to get started with computational chemistry research. Directed to new people in our lab, may be useful in general.
☆24Updated 7 years ago
Alternatives and similar repositories for compchem_start
Users that are interested in compchem_start are comparing it to the libraries listed below
Sorting:
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆54Updated 3 weeks ago
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Updated 2 years ago
- Quick Reaction Coordinate using Python☆39Updated last year
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆53Updated this week
- Basis set optimization library for quantum chemistry☆35Updated 2 months ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆32Updated 11 months ago
- PyTorch Autodiff DFT-D4 Implementation.☆21Updated last week
- A Python implementation of the direct MaxFlux method for transition state search☆31Updated 2 months ago
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆52Updated last year
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆86Updated this week
- This repository contains wrapper scripts compatible with the otool_external interface in ORCA.☆29Updated 3 weeks ago
- ☆61Updated 2 months ago
- fast functionalisation of molecules☆37Updated 3 years ago
- CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles☆29Updated 2 weeks ago
- Computational Chemistry Input Generator☆50Updated 10 months ago
- Tinker-HP: High-Performance Massively Parallel Evolution of Tinker on CPUs & GPUs☆97Updated 3 months ago
- Flexible storage of chemical topology for molecular simulation☆63Updated this week
- Gaussian Approximation Potential Training☆17Updated 3 years ago
- A wrapper to run xtb inside Gaussian.☆23Updated 5 years ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆44Updated 3 months ago
- A Python script for rendering cube files generated by Psi4☆19Updated 5 months ago
- Implementation of various machine learning representations for molecules☆25Updated 3 years ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- Yet Another extended Hueckel Molecular Orbital Package☆26Updated 5 months ago
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆52Updated this week
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆22Updated this week
- A Package for Parametrization of Molecular Mechanics Force Fields☆33Updated 2 years ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated last year
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated last month
- A Computational Chemistry DataBase☆42Updated 4 years ago