Two phase approximation (solid + gas) for performing thermodynamic calculations on liquids.

A repository to hold installation recipes and data files for the PET-MAD universal machine-learning interatomic potential

Efficient And Fully Differentiable Extended Tight-Binding

Scientific Python toolbox for large scale tight-binding and electronic structure calculations (DFT and NEGF analysis)

Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023

Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023

A lightweight DeepPotentialMD with JAX backend, and more than that! Built for both performance and flexibility in pure Python.

A machine learning environment for atomic-scale modeling in surface science and catalysis.

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

Materials science with Python at the atomic-scale

This Python script, get_VDOS.py, is designed to calculate the Vibrational Density of States (VDOS) from molecular dynamics trajectory files. It supports different file formats and offers flexibilit…

The Sphinx documentation generator

A clean customizable documentation theme for Sphinx

ORB forcefield models from Orbital Materials

Python interface for thermodynamics property models based on NASA 9 polynomial format

Python tool for converting files and office documents to Markdown.

A Python library and command line interface for automated free energy calculations

train and use graph-based ML models of potential energy surfaces

🧪👨‍💻 keep track of your python experiments

persist expensive function calls to disk

Tools for the analysis and post processing of (molecular dynamics) simulations of solid/liquid interfaces

A unified platform for fine-tuning atomistic foundation models in chemistry and materials science

Modelling of electrified interfaces using Poisson-Boltzmann theory

Parameter sweeps over a boundary condition with Scipy's solve_bvp.

A package to process electrochemical results from atomistic simulations.

GRACE models and gracemaker (as implemented in TensorPotential package)