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:
- A Benchmark Implementation of COSMO-SAC☆67Updated 2 months ago
- GOMC - GPU Optimized Monte Carlo is a parallel molecular simulation code designed for high-performance simulation of large systems☆84Updated this week
- The database of chemical parameters used with Reaction Mechanism Generator☆114Updated 2 weeks ago
- Automated reaction pathway search for gas-phase molecules☆57Updated this week
- ☆80Updated 3 months ago
- ☆61Updated 2 months ago
- Software Suite for Advanced General Ensemble Simulations☆90Updated 2 years ago
- The future of Packmol☆38Updated 3 months ago
- A scalable and versatile library to generate representations for atomic-scale learning☆82Updated last year
- Molecular structure optimizer☆125Updated 2 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆54Updated last week
- Tinker-HP: High-Performance Massively Parallel Evolution of Tinker on CPUs & GPUs☆96Updated 2 months ago
- AutoTST: A framework to perform automated transition state theory calculations☆41Updated last year
- Computational Chemistry Input Generator☆50Updated 10 months ago
- The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-in…☆45Updated 2 years ago
- Library first implementation of the D3 dispersion correction☆70Updated 2 weeks ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆49Updated last year
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆32Updated 10 months ago
- Thermal and photochemical reaction path optimization and discovery☆69Updated last year
- A comprehensive tool for analyzing liquid solvation structure.☆54Updated last month
- Flexible storage of chemical topology for molecular simulation☆63Updated this week
- Coarse-graining potentials from atomistic references made easy☆26Updated 3 years ago
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆52Updated last year
- Resources for teaching quantum chemistry courses in Bonn☆41Updated last month
- A framework for conducting polymer reference interaction site model (PRISM) calculations☆42Updated 4 years ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆53Updated last week
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆73Updated this week
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated last month
- Basis set optimization library for quantum chemistry☆35Updated 2 months ago
- Quick Reaction Coordinate using Python☆39Updated last year