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computational-chemistry-logfiles

Here are 6 public repositories matching this topic...

geem-lab / overreact

⚛️📈 Create and analyze chemical microkinetic models built from computational chemistry data. Crafted at the @geem-lab.

python cli automation library dsl modeling first-principles computational-chemistry reactions chemical-kinetics thermochemistry overreact microkinetics in-silico quantum-tunneling rrho computational-chemistry-logfiles qrrho

Updated Nov 29, 2024
Python

sdonglab / molextract

Parse Molcas/OpenMolcas (and other computational chemistry software) output files in a modular way

python parsing computational-chemistry parsing-library computational-chemistry-logfiles

Updated Jun 12, 2023
Python

geem-lab / overreact-guide

⚛️📈 Create and analyze chemical microkinetic models built from computational chemistry data

Updated Jan 4, 2023
Jupyter Notebook

cclib / cclib-data

Computational chemistry logfiles used as regression tests by cclib

regression-tests cclib computational-chemistry-logfiles

Updated Nov 29, 2024
Roff

keithgroup / qcjson

JSONs for computational chemistry

python computational-chemistry computational-chemistry-logfiles

Updated Oct 19, 2022
Python

geem-lab / overreact-data

Data used for testing overreact. Includes data related to a manuscript in preparation.

python library chemistry computational-chemistry compchem chemical-kinetics thermochemistry vibrational-entropies overreact quasi-harmonic-approximation catalysis quasi-harmonic chemical-kinetics-simulator rrho computational-chemistry-logfiles

Updated Feb 16, 2023

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