Data mining for materials science

Ghidra is a software reverse engineering (SRE) framework

I dati sulle "Quotazioni Immobiliari" dell'"Agenzia Entrate - OMI"

fastsolv python package, website, and paper code

Optax is a gradient processing and optimization library for JAX.

Dynamic Radii Adjustment for COntinuum Solvation

Implementation of Nougat Neural Optical Understanding for Academic Documents

Experimental and calculated small molecule hydration free energies

Automagically resolve the best structure for molecules across several databases from identifiers

Experimental data for the SAMPL5 Cyclohexane/Water Log D challenge

Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges

Analysis of all predictions submitted for the distribution coefficient part of the SAMPL5 challenge

Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).

Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations

A suite of python scripts for the curve fitting and analysis of in situ FTIR data.

Scripts to automate CREST and CENSO for calculating various properties

Python package for numerical derivatives and partial differential equations in any number of dimensions.

Python library to determine the point group of molecular geometries

SpectroChemPy is a framework for processing, analyzing and modeling spectroscopic data for chemistry with Python

ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit solution, crystal or protein environment.

Pytherm: An open-source scientific tool for thermodynamic modeling

Aerosol Inorganic-Organic Mixtures Functional groups Activity Coefficients (AIOMFAC) model code (used within the online model AIOMFAC-web)

Quantum chemistry and solid state physics software package

A comprehensive tool for analyzing liquid solvation structure.

Open-source library for analyzing the results produced by ABINIT

The official OpenMolcas repository is at https://gitlab.com/Molcas/OpenMolcas, this is only a mirror. OpenMolcas is a quantum chemistry software package. The key feature of OpenMolcas is the multic…