Anharmonic Lattice Dynamics

Attached file including the mp_id, transverse and longitudinal group velocity and nsites in primitice cell, all the data obtained using MACE software

Dynamic Coupling of microstructure modeling using phase-field method with CALPHAD method using PyCalphad

PyCalphad tutorial I for teaching how to interpret binary and ternary phase diagrams

A Scheil-Gulliver simulation tool using pycalphad.

Kubo-Greenwood for transport properties from First Principle Molecular Dynamics with VASP

Meeting Notes of the LAMMPS Technical Steering Committee

neural density functional theory with MLIPs

Positive-unlabeled learning with Python.

Score your materials generator with the Coarse-Fine Novelty Distance (CFTD)

Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.

Transfomer Atomic Cluster Expansion (TRACE)

Mandala is an E(3)-Equivariant Graph Neural Network Framework for Learning Electronic-Structure Operators with Observable Guidance based on e3nn.

Implementation for ICLR2024 Oral paper "Unified Generative Modeling of 3D Molecules with Bayesian Flow Networks"

ChemBFN: Bayesian Flow Network Framework for Chemistry Tasks. Developed in Hiroshima University.

Code repository for SymmBFN, a symmetry-aware Bayesian Flow Network (BFN) for crystalline material generation

Rayon: A data parallelism library for Rust

Smooth 3D molecular descriptors from foundational ML interatomic potentials

Adaptation of original Fused Gromov-Wasserstein (FGW) library for Optimal Transport, for comparing chemical structures

PSDI & Royce Materials Data Summit workshop - How to use CrystaLLM-pi to predict crystal structures

Uncertainty quantification for universal potentials

Python toolkit for molecular dynamics analysis

Main repository for the Modular Autonomous Discovery for Science (MADSci) Framework

Manage multiple AI terminal agents like Claude Code, Codex, OpenCode, and Amp.

Materials Interface: methods in computational materials science

Python package to automate and assist calculating Figures of Merit for Photovoltaic materials.

OpenMM plugin for running JAX force fields through JaxForce