The first diffusion model for inorganic materials that explicitly incorporates electronic structure information
☆25Aug 4, 2026Updated last month
Alternatives and similar repositories for ChargeDIFF
Users that are interested in ChargeDIFF are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Code for Explainable Synthesizability Prediction of Inorganic Crystal Polymorphs using Large Language Models☆13Feb 19, 2025Updated last year
- JAX implementation of the NequIP neural network interatomic potential☆17Feb 24, 2026Updated 6 months ago
- Implementation for AtomMOF: All-Atom Flow Matching for MOF-Adsorbate Structure Prediction☆18Feb 15, 2026Updated 7 months ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆48Oct 17, 2025Updated 10 months ago
- ASE framework for Monte Carlo simulations with machine learned interatomic potentials☆28Jul 15, 2026Updated 2 months ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- [npj Comp. Mat.] Higher-order equivariant neural networks for charge density prediction in materials☆75Feb 21, 2025Updated last year
- ☆25May 21, 2025Updated last year
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆35Sep 4, 2024Updated 2 years ago
- CrystalGRW: Generative Modeling of Crystal Structures with Targeted Properties via Geodesic Random Walks☆15May 22, 2026Updated 3 months ago
- Flow matching for accelerated simulation of atomic transport☆69Oct 17, 2025Updated 10 months ago
- AMLP integrates dataset creation, input/output handling, and analysis for machine learning interatomic potentials. It supports Gaussian, …☆42Mar 9, 2026Updated 6 months ago
- MOFSimBench: Evaluating universal machine learning interatomic potentials in metal-organic framework molecular modeling☆47Dec 17, 2025Updated 8 months ago
- A collection of files related to machine learning force fields☆25Oct 25, 2023Updated 2 years ago
- Lightweight diffusion transformer for crystalline materials discovery☆27Jul 26, 2026Updated last month
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Automation software for calculating anharmonic phonon properties☆29Aug 19, 2026Updated 3 weeks ago
- Automated physical feature engineering for polymer informatics (APFEforPI), which has been utilized for the exploitation of high thermal …☆15Jun 28, 2024Updated 2 years ago
- An LLM system for the ultra-accurate (TPR=98.8%) prediction of the synthesizability and precursors of crystal structures☆45Aug 7, 2026Updated last month
- deCIFer is a transformer-based model for crystal structure prediction, generating Crystallographic Information Files (CIFs) directly from…☆16Aug 3, 2026Updated last month
- A Benchmarking Framework for Crystal GNNs☆22Jan 3, 2024Updated 2 years ago
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆14Feb 20, 2026Updated 6 months ago
- This is the data file associated with the publication "User-defined Electrostatic Potentials in DFT Supercell Calculations: Implementatio…☆17Apr 16, 2026Updated 4 months ago
- Material Potential Library (MatPL) (formerly known as PWMLFF, https://github.com/LonxunQuantum/PWMLFF) is an open-source software package…☆19Updated this week
- A benchmark for Large Atomistic Models☆20Sep 7, 2026Updated last week
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Alchemical machine learning interatomic potentials☆39Nov 8, 2024Updated last year
- Python package to simulate differential absorption spectra of crystals from first principles☆33Dec 21, 2025Updated 8 months ago
- GAIA automates the generation of reactive MLIP datasets for atomistic simulations.☆29Nov 20, 2025Updated 9 months ago
- Development of DFT-trained machine-learning interatomic potentials for lithium niobate, with applications to large-scale MD simulations i…☆15Jul 23, 2026Updated last month
- Python package containing a variety of distance functions for crystals, as well as evaluation metrics for crystal generation.☆32Jun 22, 2026Updated 2 months ago
- CGCNN with personal modifications for defect calculations☆15Jan 19, 2024Updated 2 years ago
- Multi-modal conditioning diffusion model for MOFs generation☆43Nov 19, 2025Updated 9 months ago
- Enhanced sampling in the representation space of atomistic neural networks.☆17Sep 7, 2026Updated last week
- Reproduction of CGCNN for predicting material properties☆28Updated this week
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- A collection of tips, scripts, tools and files to improve your workflow, or simply help you start with ab initio Molecular Dynamics (AIMD…☆28May 25, 2023Updated 3 years ago
- MACE_Osaka24 models☆29Apr 15, 2026Updated 5 months ago
- Machine-learning-driven VASP interface using MACE potentials☆52Aug 8, 2026Updated last month
- Analyse molecular dynamics simulations of solid-state ion transport by assigning mobile ions to discrete sites☆18Jun 2, 2026Updated 3 months ago
- Diffusion models for disordered materials☆23Nov 18, 2025Updated 9 months ago
- Python interface for the zeo++ package☆19Jun 25, 2026Updated 2 months ago
- Phonons from ML force fields☆24Mar 22, 2026Updated 5 months ago