MESS: Modern Electronic Structure Simulations
☆43Sep 26, 2025Updated 6 months ago
Alternatives and similar repositories for mess
Users that are interested in mess are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- MESS: Modern Electronic Structure Simulations☆20Sep 24, 2024Updated last year
- CUDA implementations of MACE models☆23Aug 19, 2025Updated 7 months ago
- Zero Shot Molecular Generation via Similarity Kernels☆29Aug 27, 2025Updated 7 months ago
- ☆40Feb 22, 2026Updated last month
- Compute neighbor lists for atomistic systems☆74Updated this 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.
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆101Jan 28, 2026Updated 2 months ago
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 5 months ago
- jax library for E3 Equivariant Neural Networks☆228Apr 1, 2026Updated last week
- ☆48Updated this week
- Implementation of the Euclidean fast attention (EFA) algorithm☆79Jan 7, 2026Updated 3 months ago
- [NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a budget and [arXiv'26] Phonon fine-tuning (PFT)☆72Apr 5, 2026Updated last week
- ☆11Sep 16, 2024Updated last year
- ☆22May 7, 2025Updated 11 months ago
- train and use graph-based ML models of potential energy surfaces☆122Mar 9, 2026Updated last month
- Wordpress hosting with auto-scaling - Free Trial • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆16Oct 30, 2024Updated last year
- A collection of QM data for training potential functions☆194Feb 25, 2026Updated last month
- Equivariant machine learning interatomic potentials in JAX.☆94Feb 10, 2026Updated 2 months ago
- PySCF with auto-differentiation☆95Updated this week
- Torch-native, batchable, atomistic simulations.☆444Updated this week
- Library for Crystal Symmetry in Rust☆70Updated this week
- python workflow toolkit☆43Dec 23, 2025Updated 3 months ago
- Training Neural Network potentials through customizable routines in JAX.☆65Feb 10, 2026Updated 2 months ago
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆95Updated this week
- Deploy open-source AI quickly and easily - Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- ☆26Jul 30, 2025Updated 8 months ago
- Particle-mesh based calculations of long-range interactions in JAX☆27Mar 30, 2026Updated 2 weeks ago
- Collection of tutorials to use the MACE machine learning force field.☆54Jan 22, 2026Updated 2 months ago
- Library for efficient training and application of Machine Learning Interatomic Potentials (MLIP)☆89Apr 2, 2026Updated last week
- Particle-mesh based calculations of long-range interactions in PyTorch☆78Apr 1, 2026Updated last week
- Repository of Quantum Datasets Publicly Available☆60Jun 19, 2025Updated 9 months ago
- Generate isosurface from density data☆14Mar 7, 2026Updated last month
- Alchemical machine learning interatomic potentials☆34Nov 8, 2024Updated last year
- ☆34Oct 18, 2024Updated last year
- Wordpress hosting with auto-scaling - Free Trial • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Nomalizing flows for orbita-free DFT☆11Sep 20, 2024Updated last year
- Calculate observables from neural network-based VMC (NN-VMC).☆17Apr 16, 2025Updated 11 months ago
- dataset augmentation for atomistic machine learning☆23Nov 21, 2025Updated 4 months ago
- Molecular integrals over Gaussian basis functions using sympy.☆16Oct 2, 2024Updated last year
- A JAX-based Differentiable Density Functional Theory Framework for Materials☆46Updated this week
- Force-field-enhanced Neural Networks optimized library☆84Apr 3, 2026Updated last week
- Tools for geometric learning☆12Sep 26, 2025Updated 6 months ago