geem-lab / overreact
βοΈπ Create and analyze chemical microkinetic models built from computational chemistry data. Crafted at the @geem-lab.
β52Updated last week
Alternatives and similar repositories for overreact:
Users that are interested in overreact are comparing it to the libraries listed below
- use interpretable machine learning to explain chemical reactionsβ13Updated 3 years ago
- Computational Chemistry Input Generatorβ43Updated 3 months ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.β30Updated 4 months ago
- Basis set optimization library for quantum chemistryβ34Updated last year
- β17Updated last month
- Automated workflow for generating quantum chemistry calculation of explicitly solvated moleculesβ50Updated 3 weeks ago
- Multi-Threaded Bader Charge Partitioningβ14Updated last year
- A research-grade quantum chemistry program written in Juliaβ64Updated 3 years ago
- Training and evaluating machine learning models for atomistic systems.β23Updated this week
- Julia package towards classical molecular modeling of nanoporous materialsβ53Updated 7 months ago
- PyTorch Autodiff DFT-D4 Implementation.β19Updated this week
- A library that enables code interoperability via the MolSSI Driver Interface.β33Updated 3 weeks ago
- Python code for HΓΌckel and Pariser-Parr-Pople molecular orbital theoryβ14Updated last year
- AutoTST: A framework to perform automated transition state theory calculationsβ37Updated 6 months ago
- A fully featured ASE calculator for xTBβ16Updated 4 months ago
- ARC - Automatic Rate Calculatorβ44Updated this week
- An ecosystem for digital reticular chemistryβ44Updated 5 months ago
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.β50Updated 8 months ago
- A julia package for the manipulation of crystal net representations and topologyβ41Updated 3 months ago
- Python package to interact with high-dimensional representations of the chemical elementsβ40Updated this week
- The future of Packmolβ29Updated 3 months ago
- Automated reaction discovery and dataset generation with the growing string methodβ17Updated 5 years ago
- DensToolKit is a suite of programs for analyzing the molecular electron density (Ο) and several fields derived from it. DTK also includeβ¦β13Updated 2 months ago
- The architector python package - for 3D metal complex design. C22085β41Updated 3 weeks ago
- Implementation of various machine learning representations for moleculesβ24Updated 3 years ago
- A python script to plot an energy level diagram from an input file.β27Updated 4 years ago
- Quick Reaction Coordinate using Pythonβ38Updated 7 months ago
- a unified interface for molecular harmonic vibrational frequency calculationsβ30Updated 6 months ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditionsβ30Updated 10 months ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorchβ47Updated this week