Code for applying symmetry-adapted Gaussian process regression (SA-GPR) models to predict tensor properties of materials and molecules

Modelarea structurii vibronice a benzilor spectrale de absorpție ți fluorescențâ

edit xyz files to be more "crystallography like"

Pinned mirror of the SOSAA@10618aa model version

SI for polyethylene glycol solvation in NaCl solutions

GULP unofficial Python Wheels.

Modern Fortran library for processing molecular files.

Small program for spin crossover simulation in Ising model aproximation utlizing Monte Carlo method

A suite of programs for reconstructing the exact Kohn-Sham potentials based on accurate densities.

A Fortran library for handling atomic/chemical structure data

Python wrapper for GFN-FF based on F2PY. https://pypi.org/project/pygfnff

A collection of chemistry theories, formulas, and calculators in Fortran, which prove & calculate these premises using software.

Wagoner / Kawano BBN code modifications to measure abundance

Implementation of a molecular simulation in the context of uni work

Modular program for FEP/US calculations

Python wrapper for GFN0 based on F2PY. https://pypi.org/project/pygfn0

A FORTRAN library to numerically calculate the Boys function

Molecular dynamics simulator I programmed in order to understand MD in more detail. Periodic boundary conditions, energy minimizer, thermostat and barostat, aswell as a correct physical scale and forcefields for the noble gasses are already implemented and working well. Future steps will include parallelization of the calculation of particle int…

Isotopic compositions and atomic weights for Modern Fortran