☆11Mar 16, 2024Updated 2 years ago
Alternatives and similar repositories for Segal
Users that are interested in Segal are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Materials for the course Machine Learning for Molecular Engineering (MIT Spring 2021).☆15May 15, 2021Updated 5 years ago
- Custom trained GRACE-OFFF models☆12Updated this week
- Highly configurable 2D (SVG) & 3D (threejs) visualisations for ASE/Pymatgen structures, within the Jupyter Notebook.☆36Dec 8, 2022Updated 3 years ago
- ☆11Dec 10, 2023Updated 2 years ago
- Long-timescale atomic dynamics: saddle search, NEB, OCI-NEB, and adaptive kinetic Monte Carlo.☆19Updated this week
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- A Basic Symmetry Module (Python)☆17Feb 21, 2026Updated 8 months ago
- Machine learning potentials for modeling alloys across compositions☆13Oct 12, 2026Updated 3 weeks ago
- CRISP: Enhancing ASE Workflows with Advanced Molecular Simulation Post-Processing☆13Aug 17, 2026Updated 2 months ago
- ☆21Aug 16, 2019Updated 7 years ago
- Diffusion models for disordered materials☆25Nov 18, 2025Updated 11 months ago
- A Python package for adding uncertainties to neural network models of chemical systems.☆27Jul 5, 2022Updated 4 years ago
- A collection of files related to machine learning force fields☆25Oct 25, 2023Updated 3 years ago
- Exceeding double-hybrid accuracy at meta-GGA cost by transferring chemical accuracy from wavefunction methods to DFT. A performant JAX pi…☆14Jul 12, 2026Updated 3 months ago
- Pushing the Pareto front of band gap and permittivity with ML-guided dielectric materials discovery incl. experimental synthesis and char…☆16Jun 22, 2026Updated 4 months ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Universal PET models in JAX☆12Oct 29, 2026Updated last week
- An open-source Python framework that integrates machine learning interatomic potentials (MLIPs) with a tailored batched optimization str…☆12Jul 7, 2026Updated 4 months ago
- ☆17Apr 22, 2025Updated last year
- VibroML: Machine-Learning Vibrational Analysis & Stability☆11Oct 29, 2026Updated last week
- ☆40Jan 31, 2022Updated 4 years ago
- Crystal structure inpainting☆14Aug 10, 2026Updated 2 months ago
- Ultra fast atomistic storage database for random reads and ML training☆13Sep 30, 2026Updated last month
- Irreducible Cartesian Natural Tensor Networks -- CarNet☆12Jul 13, 2026Updated 3 months ago
- PyTorch/PyG implementation of M3GNet☆12Sep 11, 2023Updated 3 years ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Automation software for calculating anharmonic phonon properties☆30Oct 29, 2026Updated last week
- An attention-based deep neural network for thermoelectric transport properties☆17Apr 5, 2023Updated 3 years ago
- SlaKoNet: A Unified Slater-Koster Tight-Binding Framework Using Neural Network Infrastructure for the Periodic Table https://pubs.acs.org…☆15Aug 26, 2026Updated 2 months ago
- ☆35Oct 18, 2024Updated 2 years ago
- Jupyter Book source files for 2022 MSD summer research internship.☆14Jul 10, 2023Updated 3 years ago
- generalized machine learning potential eqnorm☆14Jun 30, 2025Updated last year
- ☆16Jul 21, 2026Updated 3 months ago
- A Machine Learning Benchmark for Predicting Enhanced-Precision Electronic Charge Density in Crystalline Inorganic Materials☆15Feb 9, 2025Updated last year
- Massively parallel hybrid particle-field molecular dynamics (hPF-MD) simulation method in Julia☆12Jan 14, 2022Updated 4 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Tutorial exercises for the OPTIMADE API☆17Sep 27, 2023Updated 3 years ago
- OpenMM plugin for running JAX force fields through JaxForce☆16Aug 10, 2026Updated 2 months ago
- Robust machine learning interatomic potentials (MLIPs) that achieve accuracy comparable to the ωB97X-D3BJ/def2-TZVPP quantum mechanical m…☆12Jun 9, 2026Updated 4 months ago
- Tensor Atomic/Edge Cluster Expansion☆76Updated this week
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆17Dec 19, 2025Updated 10 months ago
- ☆22Jul 3, 2026Updated 4 months ago
- Tutorial files for alamode☆16Aug 6, 2024Updated 2 years ago