ReactionMechanismGenerator / ARCLinks
ARC - Automatic Rate Calculator
☆45Updated this week
Alternatives and similar repositories for ARC
Users that are interested in ARC are comparing it to the libraries listed below
Sorting:
- AutoTST: A framework to perform automated transition state theory calculations☆38Updated 9 months ago
- Automated reaction pathway search for gas-phase molecules☆54Updated 3 weeks ago
- Python GUI program for a quick estimation of physicochemical properties of molecules.☆42Updated 6 years ago
- Thermal and photochemical reaction path optimization and discovery☆64Updated last year
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆52Updated 2 weeks ago
- ☆58Updated last month
- Quick Reaction Coordinate using Python☆38Updated 11 months ago
- ☆68Updated this week
- The database of chemical parameters used with Reaction Mechanism Generator☆107Updated last week
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆31Updated 7 months ago
- The future of Packmol☆34Updated 3 weeks ago
- Computational Chemistry Input Generator☆46Updated 6 months ago
- This repository includes pKa data digitized and curated from reference books published by IUPAC.☆56Updated 3 weeks ago
- code for single-ended and double-ended molecular GSM☆58Updated 2 weeks ago
- Coarse-graining potentials from atomistic references made easy☆26Updated 3 years ago
- ☆47Updated 9 months ago
- Tinker-HP: High-Performance Massively Parallel Evolution of Tinker on CPUs & GPUs☆88Updated 7 months ago
- ☆43Updated 2 years ago
- A Benchmark Implementation of COSMO-SAC☆62Updated 3 months ago
- CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles☆29Updated this week
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆38Updated this week
- Flexible storage of chemical topology for molecular simulation☆59Updated this week
- A wrapper to run xtb inside Gaussian.☆22Updated 4 years ago
- The Tandem Tool (T3) for automated chemical kinetic model development☆14Updated this week
- A thermal rate constant calculator and kinetics Monte Carlo Simulator☆13Updated last year
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆49Updated last year
- A library that enables code interoperability via the MolSSI Driver Interface.☆33Updated 4 months ago
- The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-in…☆41Updated 2 years ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆72Updated this week
- MDAnalysis wrapper around Packmol☆31Updated 2 years ago