DistMLIP: A Distributed Inference Library for Fast, Large Scale Atomistic Simulation
☆99Sep 20, 2025Updated last year
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…☆108Jan 28, 2026Updated 9 months ago
- A python library for calculating materials properties from the PES☆157Updated this week
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆109Jul 2, 2026Updated 3 months ago
- ☆43Updated this week
- Torch-native, batchable, atomistic simulations.☆505Updated 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.
- GRACE models and gracemaker (as implemented in TensorPotential package)☆106Oct 17, 2026Updated 2 weeks ago
- Crystal structure inpainting☆14Aug 10, 2026Updated 2 months ago
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆29Updated this week
- ☆18Feb 26, 2026Updated 8 months ago
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated last year
- Cartesian Atomic Moment Potentials -- CAMP☆11Jun 18, 2025Updated last year
- [ICML'26] Phonon fine-tuning (PFT) and [NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a budget☆80Apr 5, 2026Updated 6 months ago
- Quick Uncertainty and Entropy via STructural Similarity☆68Apr 1, 2026Updated 7 months ago
- ☆61Updated 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.
- Free energy calculators by Bayesian-inspired nested sampling and other integration techniques☆22Updated this week
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆258Updated this week
- ☆63Sep 16, 2026Updated last month
- Code for automated fitting of machine learned interatomic potentials.☆164Updated this week
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆60Sep 26, 2025Updated last year
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆84Jun 29, 2026Updated 4 months ago
- train and use graph-based ML models of potential energy surfaces☆131Sep 22, 2026Updated last month
- Framework to evaluate UMLFFs on experimental data☆17Jul 25, 2026Updated 3 months ago
- Alchemical machine learning interatomic potentials☆39Nov 8, 2024Updated last year
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Compute neighbor lists for atomistic systems☆88Oct 22, 2026Updated last week
- ASE framework for Monte Carlo simulations with machine learned interatomic potentials☆30Oct 16, 2026Updated 2 weeks ago
- Heat-conductivity benchmark test for foundational machine-learning potentials☆31Jun 28, 2026Updated 4 months ago
- dataset augmentation for atomistic machine learning☆27Nov 21, 2025Updated 11 months ago
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆76Apr 26, 2026Updated 6 months ago
- ORB forcefield models from Orbital Materials☆625Sep 26, 2026Updated last month
- ☆142May 3, 2026Updated 5 months ago
- Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials☆41Oct 15, 2026Updated 2 weeks ago
- ⚛ download and manipulate atomistic datasets☆49Nov 25, 2025Updated 11 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.
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆277Updated this week
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆413Sep 15, 2026Updated last month
- atomate2 is a library of computational materials science workflows☆358Updated this week
- MACE foundation models (MP, OMAT, mh-1)☆318Aug 26, 2026Updated 2 months ago
- Phonons from ML force fields☆24Mar 22, 2026Updated 7 months ago
- Library for efficient training and application of Machine Learning Interatomic Potentials (MLIP)☆143Sep 25, 2026Updated last month
- Source codes for paper "Harnessing Machine Learning to Enhance Transition State Search with Interatomic Potentials and Generative Models"☆20Oct 23, 2025Updated last year