DistMLIP: A Distributed Inference Library for Fast, Large Scale Atomistic Simulation
☆97Sep 20, 2025Updated 10 months ago
Alternatives and similar repositories for DistMLIP
Users that are interested in DistMLIP are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆105Jan 28, 2026Updated 5 months ago
- A python library for calculating materials properties from the PES☆148Updated this week
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆105Jul 2, 2026Updated 3 weeks ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆99Jul 13, 2026Updated last week
- Torch-native, batchable, atomistic simulations.☆478Updated this week
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆29Updated this week
- Free energy calculators by Bayesian-inspired nested sampling and other integration techniques☆22Jul 10, 2026Updated last week
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 9 months ago
- Alchemical machine learning interatomic potentials☆36Nov 8, 2024Updated last year
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆61Sep 26, 2025Updated 9 months ago
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆82Jun 29, 2026Updated 3 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 3 months ago
- Quick Uncertainty and Entropy via STructural Similarity☆63Apr 1, 2026Updated 3 months ago
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆69Apr 26, 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.
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆240Jul 16, 2026Updated last week
- Heat-conductivity benchmark test for foundational machine-learning potentials☆31Jun 28, 2026Updated 3 weeks ago
- ☆57Jun 16, 2026Updated last month
- Code for automated fitting of machine learned interatomic potentials.☆152Updated this week
- ☆137May 3, 2026Updated 2 months ago
- ☆18Feb 26, 2026Updated 4 months ago
- train and use graph-based ML models of potential energy surfaces☆127Jul 13, 2026Updated last week
- ORB forcefield models from Orbital Materials☆606Jul 9, 2026Updated 2 weeks ago
- ⚛ download and manipulate atomistic datasets☆49Nov 25, 2025Updated 7 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.
- dataset augmentation for atomistic machine learning☆25Nov 21, 2025Updated 8 months ago
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆261Updated this week
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆394Feb 19, 2026Updated 5 months ago
- Framework to evaluate UMLFFs on experimental data☆15Jul 12, 2026Updated last week
- A modular Python framework for deploying, benchmarking, and analyzing state-of-the-art machine learning potentials and simulation workflo…☆26Jun 2, 2026Updated last month
- atomate2 is a library of computational materials science workflows☆329Updated this week
- ASE framework for Monte Carlo simulations with machine learned interatomic potentials☆27Jul 15, 2026Updated last week
- Compute neighbor lists for atomistic systems☆83Updated this week
- Phonons from ML force fields☆24Mar 22, 2026Updated 4 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.
- JAX implementation of the NequIP neural network interatomic potential☆17Feb 24, 2026Updated 4 months ago
- Source codes for paper "Harnessing Machine Learning to Enhance Transition State Search with Interatomic Potentials and Generative Models"☆19Oct 23, 2025Updated 9 months ago
- Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials☆29Jul 1, 2026Updated 3 weeks ago
- Active Learning for Machine Learning Potentials☆69Jun 20, 2026Updated last month
- Automation software for calculating anharmonic phonon properties☆27Jul 3, 2026Updated 2 weeks ago
- ALCHEMI Toolkit is a developer toolkit for accelerating training and inference for AI in chemistry and material science.☆118Updated this week
- MACE foundation models (MP, OMAT, mh-1)