ReactionMechanismGenerator / ARCLinks
ARC - Automatic Rate Calculator
☆46Updated last week
Alternatives and similar repositories for ARC
Users that are interested in ARC are comparing it to the libraries listed below
Sorting:
- Automated reaction pathway search for gas-phase molecules☆58Updated this week
- A Benchmark Implementation of COSMO-SAC☆69Updated 4 months ago
- ☆86Updated last week
- The database of chemical parameters used with Reaction Mechanism Generator☆116Updated this week
- ☆61Updated 3 months ago
- Software Suite for Advanced General Ensemble Simulations☆90Updated 2 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆54Updated last month
- Thermal and photochemical reaction path optimization and discovery☆70Updated last year
- Molecular structure optimizer☆126Updated 2 years ago
- AutoTST: A framework to perform automated transition state theory calculations☆44Updated last year
- Tinker-HP: High-Performance Massively Parallel Evolution of Tinker on CPUs & GPUs☆98Updated 4 months ago
- Computational Chemistry Input Generator☆50Updated 2 weeks ago
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆52Updated last year
- GOMC - GPU Optimized Monte Carlo is a parallel molecular simulation code designed for high-performance simulation of large systems☆83Updated last week
- The future of Packmol☆38Updated 4 months ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆50Updated last year
- Coarse-graining potentials from atomistic references made easy☆26Updated 4 years ago
- This repository includes pKa data digitized and curated from reference books published by IUPAC.☆73Updated 5 months ago
- ☆86Updated 2 weeks ago
- code for single-ended and double-ended molecular GSM☆63Updated 2 months ago
- A comprehensive tool for analyzing liquid solvation structure.☆54Updated 3 months ago
- Basis set optimization library for quantum chemistry☆35Updated 3 months ago
- Flexible storage of chemical topology for molecular simulation☆64Updated this week
- ☆53Updated 2 weeks ago
- Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.☆57Updated 3 months ago
- Python GUI program for a quick estimation of physicochemical properties of molecules.☆44Updated 7 years ago
- The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-in…☆45Updated 2 years ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆32Updated last year
- Quick Reaction Coordinate using Python☆39Updated last year
- python simulation interface for molecular modeling☆99Updated 3 years ago