teddykoker / nequip-eqxLinks
JAX implementation of the NequIP neural network interatomic potential
☆13Updated 3 months ago
Alternatives and similar repositories for nequip-eqx
Users that are interested in nequip-eqx are comparing it to the libraries listed below
Sorting:
- ☆22Updated 6 months ago
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆12Updated 3 weeks ago
- [NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a budget.☆50Updated last week
- Alchemical machine learning interatomic potentials☆31Updated last year
- DiffSyn: A Generative Diffusion Approach to Materials Synthesis Planning☆14Updated last month
- ☆26Updated this week
- CUDA implementations of MACE models☆19Updated 2 months ago
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆16Updated last year
- Compute neighbor lists for atomistic systems☆64Updated last week
- ☆29Updated this week
- ☆27Updated 4 months ago
- ☆11Updated last year
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆30Updated last week
- MESS: Modern Electronic Structure Simulations☆42Updated last month
- A molecular simulation package integrating MLFFs in MOFs for DAC☆38Updated 3 weeks ago
- ☆23Updated 2 years ago
- Equivariant machine learning interatomic potentials in JAX.☆79Updated this week
- Atomistic machine learning models you can use everywhere for everything☆28Updated last week
- ⚛ download and manipulate atomistic datasets☆47Updated last month
- Computing representations for atomistic machine learning☆74Updated last week
- dataset augmentation for atomistic machine learning☆20Updated 4 months ago
- [TMLR 2025] Stability-Aware Training of Machine Learning Force Fields with Differentiable Boltzmann Estimators☆14Updated 8 months ago
- ☆21Updated last year
- Reproduction of CGCNN for predicting material properties☆23Updated last week
- Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://openreview.net/foru…☆78Updated 3 weeks ago
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆48Updated this week
- Tools for machine learnt interatomic potentials☆39Updated this week
- ☆15Updated last year
- Particle-mesh based calculations of long-range interactions in JAX☆19Updated this week
- Vote on whether you think predicted crystal structures could be synthesised☆18Updated last year