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electrostatic distillation from foundation machine-learning interatomic potentials
Turn any codebase, with its docs, SQL schemas, configs, and PDFs, into a queryable knowledge graph. A /graphify skill for Claude Code, Cursor, Codex, and Gemini CLI: local deterministic AST parsing…
GitNexus: The Zero-Server Code Intelligence Engine - GitNexus is a client-side knowledge graph creator that runs entirely in your browser. Drop in a git repository (Github, Gitlab, Azure, Local) or…
Batt-SLM/Batt-P30K datasets, ML predictors for redox potential and chelation propensity index
Crystal structure analysis with Hirshfeld surfaces, intermolecular interaction energies and more
Repository containing DFT-calculations and cluster expansion Hamiltonian for CaV2O4
A RL framework for Crystal Structure Generation using GRPO
electrostatic model sandbox based on the MACE MLIP architecture
Python package containing a variety of distance functions for crystals, as well as evaluation metrics for crystal generation.
A self-hostable bookmark-everything app (links, notes and images) with AI-based automatic tagging and full text search
Intergrating Atomistic Skills into Agentic IDEs (Cursor, Claude Code, Google Antigravity, OpenClaw, etc)
Exact evaluation of Wigner 3j, 6j, and 9j symbols, Clebsch-Gordan coefficients, Racah W-coefficients, and Gaunt coefficients in C99.
This repository contains the code used in the article, "Reweighting free energy profiles between universal machine learning interatomic potentials for fast consensus building", Majumdar et al., 2026.
Fast neighbour list for particle simulations on CPUs and GPUs
Spectral idexes derived from M3 and made in Python.
CUDA-accelerated radial distribution functions using NVIDIA ALCHEMI Toolkit-Ops O(N) neighbor lists and PyTorch.
AlphaFold 3 inference pipeline.
AMDEN (Amorphous Material DEnoising Network) implementation code, proposed in Advanced Materials paper "Inverse Design of Amorphous Materials with Targeted Properties".
Minimal, correct Nudged Elastic Band (NEB) implementation for ASE — works with EMT, Egret-1t, MACE-MP-0, or any ASE-compatible calculator.
Official codebase for the ELECTRAFI model and the associated ICML 2026 paper "Global Plane Waves From Local Gaussians: Periodic Charge Densities in a Blink"
[KDD 2026] Official code for "DMFlow: Disordered Materials Generation by Flow Matching".
A library to generate numerical descriptions of particle systems.
Example notebooks for the plato visualization project
CReM: chemically reasonable mutations framework
A python package for fast building amorphous solids and liquid mixtures from @materialsproject computed structures and machine learning interatomic potentials