☆38Sep 11, 2026Updated last week
Alternatives and similar repositories for rootstock
Users that are interested in rootstock are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials☆30Aug 28, 2026Updated 3 weeks ago
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 10 months ago
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆14Jul 6, 2026Updated 2 months ago
- Alchemical machine learning interatomic potentials☆39Nov 8, 2024Updated last year
- A python library for calculating materials properties from the PES☆152Sep 9, 2026Updated last 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.
- ☆18Feb 26, 2026Updated 6 months ago
- Tools for machine learnt interatomic potentials☆51Updated this week
- ☆383Jul 28, 2026Updated last month
- Automation software for calculating anharmonic phonon properties☆29Aug 19, 2026Updated last month
- Official repository for CrystalX, a geometric deep learning system for routine single-crystal structure analysis.☆28Apr 25, 2026Updated 4 months ago
- Universal machine-learning models for advanced atomistic simulations☆233Sep 10, 2026Updated last week
- Library for steering campaigns of simulations on supercomputers☆61Jun 2, 2025Updated last year
- Differentiable generalized eigensolver in JAX. Extracted from PYSCFAD implementation.☆27Jun 5, 2026Updated 3 months ago
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆55Updated this week
- 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.
- Tensor Atomic/Edge Cluster Expansion☆67Updated this week
- train and use graph-based ML models of potential energy surfaces☆131Updated this week
- A collection of scikit-learn compatible utilities that implement methods born out of the materials science and chemistry communities☆98Aug 27, 2026Updated 3 weeks ago
- Torch-native, batchable, atomistic simulations.☆494Updated this week
- A foundational potential energy dataset for materials☆59Aug 4, 2026Updated last month
- DistMLIP: A Distributed Inference Library for Fast, Large Scale Atomistic Simulation☆98Sep 20, 2025Updated 11 months ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆106Sep 3, 2026Updated 2 weeks ago
- [ICML'26] Phonon fine-tuning (PFT) and [NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a budget☆76Apr 5, 2026Updated 5 months ago
- A Python package for performing Widom insertion simulations to calculate gas adsorption properties in porous materials☆19Sep 22, 2025Updated 11 months ago
- 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.
- A benchmark for Large Atomistic Models☆20Updated this week
- A flexible workflow for on-the-fly learning of interatomic potential models.☆35Aug 13, 2026Updated last month
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆273Jul 22, 2026Updated last month
- AMLP integrates dataset creation, input/output handling, and analysis for machine learning interatomic potentials. It supports Gaussian, …☆42Mar 9, 2026Updated 6 months ago
- Chemistry toolkit for simulating the aqueous speciation of metal-oxo clusters☆12Jul 6, 2026Updated 2 months ago
- Batched optimisation algorithms for neural network potential driven molecular dynamics.☆17Nov 27, 2025Updated 9 months ago
- GPU Monte Carlo Simulation Code with a taste of RASPA☆100Aug 17, 2026Updated last month
- ColabReaction☆21Dec 31, 2025Updated 8 months ago
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆109Jul 2, 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.
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆29Updated this week
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆84Jun 29, 2026Updated 2 months ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆88Sep 7, 2026Updated last week
- Library for Crystal Symmetry in Rust☆81Updated this week
- JAX implementation of the NequIP neural network interatomic potential☆17Feb 24, 2026Updated 6 months ago
- ALCHEMI Toolkit is a developer toolkit for accelerating training and inference for AI in chemistry and material science.☆167Updated this week
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆107Jan 28, 2026Updated 7 months ago