Reproduction of CGCNN for predicting material properties
☆29Oct 5, 2026Updated last week
Alternatives and similar repositories for cgcnn2
Users that are interested in cgcnn2 are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- JAX implementation of the NequIP neural network interatomic potential☆17Feb 24, 2026Updated 7 months ago
- A collection of files related to machine learning force fields☆25Oct 25, 2023Updated 2 years ago
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 11 months ago
- Python package for enhancing VASP AIMD simulations and analysis☆13Jul 1, 2025Updated last year
- A molecular simulation package integrating MLFFs in MOFs for DAC☆49Oct 17, 2025Updated 11 months ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆29Updated this week
- Local Environment-based Atomic Features☆13Dec 19, 2024Updated last year
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆14Feb 20, 2026Updated 7 months ago
- A cellular automaton for simulation solid state reactions☆20Sep 14, 2026Updated last month
- ☆18Feb 26, 2026Updated 7 months ago
- A Multi-Operator Equivariant Framework for High-Performance Machine Learning Force Fields, supporting External Fields embedding and Physi…☆21Sep 28, 2026Updated 2 weeks ago
- Code for Explainable Synthesizability Prediction of Inorganic Crystal Polymorphs using Large Language Models☆13Feb 19, 2025Updated last year
- A Benchmarking Framework for Crystal GNNs☆22Jan 3, 2024Updated 2 years ago
- Compute neighbor lists for atomistic systems☆87Oct 5, 2026Updated last week
- 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.
- A unified package for post-processing optical properties of point defects from first principles calculation.☆12Jul 18, 2026Updated 2 months ago
- [ICML'26] Phonon fine-tuning (PFT) and [NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a budget☆79Apr 5, 2026Updated 6 months ago
- Threaded implementation of grid-based Bader charge analysis.☆17Oct 19, 2023Updated 2 years ago
- ☆12Sep 1, 2025Updated last year
- Some tutorial-style examples for validating machine-learned interatomic potentials☆35Dec 4, 2023Updated 2 years ago
- ASE framework for Monte Carlo simulations with machine learned interatomic potentials☆30Sep 24, 2026Updated 2 weeks ago
- Alchemical machine learning interatomic potentials☆39Nov 8, 2024Updated last year
- [npj Comp. Mat.] Higher-order equivariant neural networks for charge density prediction in materials☆77Feb 21, 2025Updated last year
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆108Jan 28, 2026Updated 8 months ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Vote on whether you think predicted crystal structures could be synthesised☆18Jul 29, 2024Updated 2 years ago
- PLATO: Phonon LAttice TOols a place for all lattice dynamics and thermal transport related tools.☆16Oct 4, 2023Updated 3 years ago
- This repository contains the source code for Bayesian Learned Interatomic Potentials (BLIP)☆35May 4, 2026Updated 5 months ago
- The first diffusion model for inorganic materials that explicitly incorporates electronic structure information☆25Aug 4, 2026Updated 2 months ago
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆60Sep 26, 2025Updated last year
- ☆60Oct 5, 2026Updated last week
- Python interface for the zeo++ package☆19Jun 25, 2026Updated 3 months ago
- Evaluation of universal machine learning force-fields https://doi.org/10.1021/acsmaterialslett.5c00093☆14Jul 8, 2025Updated last year
- ☆17Jul 23, 2026Updated 2 months ago
- 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.
- tools for graph-based machine-learning potentials in jax☆28Apr 9, 2024Updated 2 years ago
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆109Jul 2, 2026Updated 3 months ago
- DistMLIP: A Distributed Inference Library for Fast, Large Scale Atomistic Simulation☆99Sep 20, 2025Updated last year
- ☆17Apr 22, 2025Updated last year
- Implementation for AtomMOF: All-Atom Flow Matching for MOF-Adsorbate Structure Prediction☆19Oct 7, 2026Updated last week
- Cross-platform Optimizer for ML Interatomic Potentials☆25Aug 31, 2025Updated last year
- Auto-differentiated descriptors using Enzyme☆12Apr 2, 2025Updated last year