MESS: Modern Electronic Structure Simulations
☆44May 9, 2026Updated 5 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☆21Sep 24, 2024Updated 2 years ago
- Zero Shot Molecular Generation via Similarity Kernels☆31Aug 30, 2026Updated last month
- CUDA implementations of MACE models☆22Aug 19, 2025Updated last year
- ☆27Jul 30, 2025Updated last year
- ☆28Sep 29, 2026Updated 2 weeks ago
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 11 months ago
- Compute neighbor lists for atomistic systems☆87Oct 5, 2026Updated last week
- ☆60Oct 5, 2026Updated last week
- [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
- train and use graph-based ML models of potential energy surfaces☆130Sep 22, 2026Updated 2 weeks ago
- jax library for E3 Equivariant Neural Networks☆234Apr 1, 2026Updated 6 months ago
- Repository of Quantum Datasets Publicly Available☆68Jun 19, 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
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆16Oct 30, 2024Updated last year
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- ☆12Sep 16, 2024Updated 2 years ago
- Implementation of the Euclidean fast attention (EFA) algorithm☆105Jan 7, 2026Updated 9 months ago
- ☆22May 7, 2025Updated last year
- A collection of QM data for training potential functions☆205Feb 25, 2026Updated 7 months ago
- Gold-Standard Chemical Database 138 (GSCDB138)☆43Sep 6, 2026Updated last month
- PySCF with auto-differentiation☆116Updated this week
- Pretrained model for molecular wavefunctions☆67Aug 24, 2026Updated last month
- Particle-mesh based calculations of long-range interactions in JAX☆32Sep 24, 2026Updated 2 weeks ago
- Equivariant machine learning interatomic potentials in JAX.☆113Aug 10, 2026Updated 2 months ago
- 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.
- python workflow toolkit☆42Aug 22, 2026Updated last month
- Force-field-enhanced Neural Networks optimized library☆90Jun 29, 2026Updated 3 months ago
- Generate isosurface from density data☆15Sep 7, 2026Updated last month
- Pymatgen Core☆29Oct 2, 2026Updated last week
- Molecular integrals over Gaussian basis functions using sympy.☆16Oct 2, 2024Updated 2 years ago
- Nomalizing flows for orbita-free DFT☆12Sep 20, 2024Updated 2 years ago
- Alchemical machine learning interatomic potentials☆39Nov 8, 2024Updated last year
- Tools for building equivariant polynomials on reductive Lie groups.☆39Jun 29, 2023Updated 3 years ago
- Torch-native, batchable, atomistic simulations.☆502Updated 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.
- ☆35Oct 18, 2024Updated last year
- ☆63Sep 16, 2026Updated 3 weeks ago
- Hamiltonian Dynamics with Non-Newtonian Momentum for Rapid Sampling☆36Nov 5, 2021Updated 4 years ago
- ☆18Feb 26, 2026Updated 7 months ago
- cuEquivariance is a math library that is a collective of low-level primitives and tensor ops to accelerate widely-used models, like DiffD…☆442Sep 24, 2026Updated 2 weeks ago
- A JAX-based Differentiable Density Functional Theory Framework for Materials☆52Apr 20, 2026Updated 5 months ago
- Library for Crystal Symmetry in Rust☆84Updated this week