grimme-lab / CENSOLinks
CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles
☆30Updated this week
Alternatives and similar repositories for CENSO
Users that are interested in CENSO are comparing it to the libraries listed below
Sorting:
- Quick Reaction Coordinate using Python☆39Updated last year
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆54Updated last month
- ☆62Updated 3 months ago
- Automated calculation of cavity in molecular cages☆23Updated 7 months ago
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆44Updated 2 weeks ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated last year
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆62Updated last week
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Updated 2 years ago
- This is the repository corresponding to the TS-tools project.☆23Updated last month
- MLP training for molecular systems☆54Updated last month
- sTDA-xTB Hamiltonian for ground state☆20Updated 3 years ago
- This repository contains wrapper scripts compatible with the otool_external interface in ORCA.☆30Updated last month
- ☆87Updated this week
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 2 years ago
- Flexible storage of chemical topology for molecular simulation☆64Updated this week
- ORCA Python Interface☆94Updated 2 weeks ago
- Basis set optimization library for quantum chemistry☆35Updated 4 months ago
- AutoTST: A framework to perform automated transition state theory calculations☆44Updated last year
- A wrapper to run xtb inside Gaussian.☆23Updated 5 years 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 3 months ago
- ☆53Updated 3 weeks ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆18Updated 4 years ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆32Updated last year
- Computational Chemistry Input Generator☆50Updated 3 weeks ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆91Updated last week
- ☆16Updated 7 months ago
- fast functionalisation of molecules☆37Updated 3 years ago
- open data sets for machine learning pertaining to porous materials☆27Updated last year
- ☆28Updated 7 months ago