Evaluation of universal machine learning force-fields https://doi.org/10.1021/acsmaterialslett.5c00093
☆10Jul 8, 2025Updated 11 months ago
Alternatives and similar repositories for chipsff
Users that are interested in chipsff are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 8 months ago
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Apr 1, 2025Updated last year
- A molecular simulation package integrating MLFFs in MOFs for DAC☆47Oct 17, 2025Updated 8 months ago
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆104Jun 20, 2026Updated last week
- JAX implementation of the NequIP neural network interatomic potential☆17Feb 24, 2026Updated 4 months ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Phonons from ML force fields☆25Mar 22, 2026Updated 3 months ago
- Torch-native C++/CUDA library to accelerate tensor-product layers in MLIPs☆63May 27, 2026Updated last month
- Heat-conductivity benchmark test for foundational machine-learning potentials☆30Jan 29, 2026Updated 4 months ago
- ☆14Dec 14, 2024Updated last year
- JARVIS-AIMS workshop☆22Jul 22, 2025Updated 11 months ago
- [ICML'26] Phonon fine-tuning (PFT) and [NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a budget☆75Apr 5, 2026Updated 2 months ago
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆237Jun 20, 2026Updated last week
- ☆53Jun 16, 2026Updated last week
- Allegro-pol extends the Allegro architecture to model the electric response of materials☆38May 30, 2026Updated 3 weeks ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Alchemical machine learning interatomic potentials☆36Nov 8, 2024Updated last year
- Tools for machine learnt interatomic potentials☆47Apr 27, 2026Updated 2 months ago
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆252Updated this week
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆105Jan 28, 2026Updated 5 months ago
- Reproduction of CGCNN for predicting material properties☆27Jun 11, 2026Updated 2 weeks ago
- ☆13Nov 2, 2024Updated last year
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆29Updated this week
- OMNI-P2x: A universal neural network potential for excited states☆14Mar 19, 2026Updated 3 months ago
- Tutorial exercises for the OPTIMADE API☆17Sep 27, 2023Updated 2 years 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.
- GRACE models and gracemaker (as implemented in TensorPotential package)☆96Jun 5, 2026Updated 3 weeks ago
- Torch-native, batchable, atomistic simulations.☆472Jun 17, 2026Updated last week
- Collection of tutorials to use the MACE machine learning force field.☆61Jan 22, 2026Updated 5 months ago
- Code for Explainable Synthesizability Prediction of Inorganic Crystal Polymorphs using Large Language Models☆12Feb 19, 2025Updated last year
- Benchmark for generative models for materials☆50Apr 27, 2026Updated 2 months ago
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆14Feb 20, 2026Updated 4 months ago
- Jupyter notebooks and data for our Chemistry of Materials article "Data-driven First Principles Methods for the Study and Design of Alkal…☆12Oct 1, 2020Updated 5 years ago
- Compute neighbor lists for atomistic systems☆82Updated this week
- AMLP integrates dataset creation, input/output handling, and analysis for machine learning interatomic potentials. It supports Gaussian, …☆39Mar 9, 2026Updated 3 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.
- CrystalGRW: Generative Modeling of Crystal Structures with Targeted Properties via Geodesic Random Walks☆15May 22, 2026Updated last month
- ☆23Mar 18, 2024Updated 2 years ago
- Generative framework for crystal structure prediction and de novo generation of inorganic crystals.☆50Jun 12, 2026Updated 2 weeks ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆41Dec 17, 2024Updated last year
- AtomGPT.org API Usage Examples Paper: https://arxiv.org/abs/2512.11935 Docs: https://atomgptlab.github.io/agapi/☆33May 10, 2026Updated last month
- ORB forcefield models from Orbital Materials☆599Jun 12, 2026Updated 2 weeks ago
- A Python package for the creation of input files for CP2K, MACE-torch, MatterSim, SevenNet, ORB and Grace as well as the post-processing …☆26May 5, 2026Updated last month