ReactionMechanismGenerator / ARC
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
- AutoTST: A framework to perform automated transition state theory calculations☆37Updated 7 months ago
- Automated reaction pathway search for gas-phase molecules☆52Updated this week
- Thermal and photochemical reaction path optimization and discovery☆62Updated 10 months ago
- ☆66Updated last week
- ☆58Updated 4 months ago
- The future of Packmol☆30Updated this week
- ☆46Updated 6 months ago
- code for single-ended and double-ended molecular GSM☆55Updated 2 months ago
- Flexible storage of chemical topology for molecular simulation☆57Updated this week
- The database of chemical parameters used with Reaction Mechanism Generator☆103Updated last week
- Tinker-HP: High-Performance Massively Parallel Evolution of Tinker on CPUs & GPUs☆86Updated 4 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆50Updated 3 weeks ago
- Molecular structure optimizer☆115Updated 2 years ago
- A comprehensive tool for analyzing liquid solvation structure.☆46Updated 8 months ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆65Updated 2 weeks ago
- Quick Reaction Coordinate using Python☆38Updated 9 months ago
- Computational Chemistry Input Generator☆43Updated 4 months ago
- A Benchmark Implementation of COSMO-SAC☆57Updated last month
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆31Updated 5 months ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆47Updated last year
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆58Updated 7 months ago
- Python GUI program for a quick estimation of physicochemical properties of molecules.☆42Updated 6 years ago
- Software Suite for Advanced General Ensemble Simulations☆87Updated 2 years ago
- ☆42Updated 2 years ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆33Updated 8 months ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆56Updated this week
- Python API for NIST Chemistry WebBook☆36Updated 5 months ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆48Updated last month
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆26Updated 11 months ago
- Physical validation of molecular simulations☆56Updated 2 months ago