☆22Mar 18, 2024Updated last year
Alternatives and similar repositories for phonax
Users that are interested in phonax are comparing it to the libraries listed below
Sorting:
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆13Feb 20, 2026Updated last week
- CrystalGRW: Generative Modeling of Crystal Structures with Targeted Properties via Geodesic Random Walks☆13Sep 22, 2025Updated 5 months ago
- Graph neural network prediction of electronic Hamiltonians in atomic orbital representation with many body messages☆27Feb 18, 2026Updated last week
- Equivariant machine learning model for predicting self-consistent Hubbard parameters☆18Mar 30, 2025Updated 11 months ago
- tools for graph-based machine-learning potentials in jax☆26Apr 9, 2024Updated last year
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆29Feb 23, 2026Updated last week
- An implementation of SchNet in JAX and JAX-MD.☆17Apr 5, 2022Updated 3 years ago
- We present the virtual node graph neural network (VGNN) to address the challenges in phonon prediction.☆23Oct 28, 2024Updated last year
- ☆13Nov 2, 2024Updated last year
- Alchemical machine learning interatomic potentials☆34Nov 8, 2024Updated last year
- Compute neighbor lists for atomistic systems☆74Updated this week
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 4 months ago
- Dandelion - Codes for automated and efficient sampling of chemical reaction space for MLIP training☆23Mar 7, 2025Updated 11 months ago
- ☆18Oct 8, 2025Updated 4 months ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆42Oct 17, 2025Updated 4 months ago
- Original implementation of CSPML☆29Dec 22, 2024Updated last year
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆92Feb 23, 2026Updated last week
- [npj Comp. Mat.] Higher-order equivariant neural networks for charge density prediction in materials☆71Feb 21, 2025Updated last year
- JAX implementation of the NequIP neural network interatomic potential☆16Updated this week
- Quick Uncertainty and Entropy via STructural Similarity☆56Feb 23, 2026Updated last week
- A flexible workflow for on-the-fly learning of interatomic potential models.☆33Feb 6, 2026Updated 3 weeks ago
- A Benchmarking Framework for Crystal GNNs☆20Jan 3, 2024Updated 2 years ago
- DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and …☆22Apr 30, 2025Updated 10 months ago
- Curated list of known efforts in collecting and/or curating of chemical/materials data☆23Dec 8, 2020Updated 5 years ago
- Reproduction of CGCNN for predicting material properties☆23Feb 2, 2026Updated last month
- Create atomistic structures with ASE, rdkit and packmol☆24Feb 23, 2026Updated last week
- Tools for machine learnt interatomic potentials☆44Feb 21, 2026Updated last week
- GAIA automates the generation of reactive MLIP datasets for atomistic simulations.☆28Nov 20, 2025Updated 3 months ago
- ☆36Feb 22, 2026Updated last week
- Particle-mesh based calculations of long-range interactions in JAX☆23Updated this week
- Generate symmetrized force constants☆26Feb 24, 2026Updated last week
- Machine learning interatomic potential for condensed-phase reactive chemistry☆21Jun 6, 2024Updated last year
- Practical guide on how to use VASP☆26Jul 14, 2020Updated 5 years ago
- ☆11Nov 20, 2025Updated 3 months ago
- Code for Explainable Synthesizability Prediction of Inorganic Crystal Polymorphs using Large Language Models☆12Feb 19, 2025Updated last year
- Wyckoff Transformer: Generation of Symmetric Crystals [ICML 2025]☆25Jan 20, 2026Updated last month
- ☆102Feb 23, 2026Updated last week
- ☆31Jul 8, 2025Updated 7 months ago
- A set of utilities and pedagogic notebooks for the use of linear and kernel methods in atomistic modeling☆25Oct 27, 2023Updated 2 years ago