cyllab / CalcUSLinks
Quantum Chemistry Web Platform
☆71Updated last month
Alternatives and similar repositories for CalcUS
Users that are interested in CalcUS are comparing it to the libraries listed below
Sorting:
- ☆61Updated 2 months ago
- Physical validation of molecular simulations☆56Updated 2 months ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆101Updated last year
- Tinker-HP: High-Performance Massively Parallel Evolution of Tinker on CPUs & GPUs☆96Updated 2 months ago
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆85Updated 2 months ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆49Updated last year
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆82Updated this week
- Program for revealing non-covalent interactions☆34Updated 2 years ago
- Python Library for Automating Molecular Simulations☆85Updated this week
- Computational Chemistry Input Generator☆50Updated 10 months ago
- eChem: Jupyter book on theoretical chemistry☆107Updated 2 months ago
- Flexible storage of chemical topology for molecular simulation☆63Updated this week
- A comprehensive tool for analyzing liquid solvation structure.☆54Updated last month
- ORCA Python Interface☆86Updated this week
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆54Updated 2 weeks ago
- AutoTST: A framework to perform automated transition state theory calculations☆42Updated last year
- Thermal and photochemical reaction path optimization and discovery☆69Updated last year
- ☆28Updated 3 years ago
- Quick Reaction Coordinate using Python☆39Updated last year
- Python code for learning Molecular Dynamics simulations☆53Updated 4 years ago
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆79Updated this week
- code for single-ended and double-ended molecular GSM☆63Updated last month
- Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular☆46Updated 11 months ago
- ☆80Updated 3 months ago
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆52Updated last year
- MDAnalysis wrapper around Packmol☆33Updated 2 years ago
- ☆71Updated 9 months ago
- ☆35Updated last week
- A Package for Parametrization of Molecular Mechanics Force Fields☆33Updated 2 years ago
- A wrapper to run xtb inside Gaussian.☆23Updated 5 years ago