Stars
An automated workflow for training moment tensor potentials and a Python library to better interface with the MLIP software.
A molecular simulation package integrating MLFFs in MOFs for DAC
Official Implememtation of FEAT: Free energy Estimators with Adaptive Transport
Data for PLUMED Masterclass 22.12 - Liquid-solid chemical potential differences with the environment similarity CV
doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defect simulation workflow in an efficient, reproducible, user-fr…
A Python Package to Automate Thermodynamic Integration Calculations for Free Energy
Computational Materials Science(Book)
Official implementation of MatterGen -- a generative model for inorganic materials design across the periodic table that can be fine-tuned to steer the generation towards a wide range of property c…
Implementation of the vc-sqnm and sqnm optimization algorithms in C++
A Large Language Model of the CIF format for Crystal Structure Generation
More efficient and faster version of pyscal
Efficient And Fully Differentiable Extended Tight-Binding
Lammps Package for cleaving calculations USER-PACKAGE
A minimal PyTorch re-implementation of the OpenAI GPT (Generative Pretrained Transformer) training
Space Group Informed Transformer for Crystalline Materials Generation
An unnecessarily tiny implementation of GPT-2 in NumPy.
Global Optimizer for Clusters, Interfaces, and Adsorbates
Estimate the self-diffusion coefficient of a trajectory with a Generalized Least Squares (GLS) optimization procedure.
The Temperature Dependent Effective Potentials (TDEP) code