☆44Dec 29, 2023Updated 2 years ago
Alternatives and similar repositories for SIMPLE-NN_v2
Users that are interested in SIMPLE-NN_v2 are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Metadynamics code on the G-space.☆16Jan 14, 2026Updated 8 months ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆48Jan 27, 2022Updated 4 years ago
- ☆22Aug 25, 2023Updated 3 years ago
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆273Jul 22, 2026Updated 2 months ago
- SPINNER (Structure Prediction of Inorganic crystals using Neural Network potentials with Evolutionary and Random searches)☆15Jul 20, 2024Updated 2 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- This repository contains the source code for Bayesian Learned Interatomic Potentials (BLIP)☆34May 4, 2026Updated 4 months ago
- PyTorch/PyG implementation of M3GNet☆12Sep 11, 2023Updated 3 years ago
- ☆17Apr 22, 2025Updated last year
- Collective atomic modulation analysis with irreducible space-group representation☆18Sep 15, 2026Updated last week
- Random symmetric initialization of crystals☆25Jan 6, 2018Updated 8 years ago
- ☆17May 12, 2025Updated last year
- Torch-native C++/CUDA library to accelerate tensor-product layers in MLIPs☆63May 27, 2026Updated 3 months ago
- Heat-conductivity benchmark test for foundational machine-learning potentials☆30Jun 28, 2026Updated 2 months ago
- Tools for machine learnt interatomic potentials☆51Updated this week
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- ASE framework for Monte Carlo simulations with machine learned interatomic potentials☆28Jul 15, 2026Updated 2 months ago
- Quick Uncertainty and Entropy via STructural Similarity☆67Apr 1, 2026Updated 5 months ago
- Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials☆29Aug 28, 2026Updated 3 weeks ago
- NIST Interatomic Potential Repository property calculation tools☆13Sep 3, 2026Updated 2 weeks ago
- Machine Learning Interatomic Potential Predictions☆93Feb 15, 2024Updated 2 years ago
- ☆17Jul 23, 2026Updated last month
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆74Mar 15, 2024Updated 2 years ago
- Electron Transport (ELECTRA), open source code from the "GENESIS" project☆13Dec 3, 2025Updated 9 months ago
- Application of Large Language Models (LLM) for computational materials science - visit jan-janssen.com/LangSim☆90Jul 14, 2025Updated last year
- 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.
- n2p2 - A Neural Network Potential Package☆244Mar 17, 2025Updated last year
- Predict materials properties using only the composition information!☆18Jun 4, 2025Updated last year
- Software for generating machine-learning interatomic potentials for LAMMPS☆190Oct 17, 2025Updated 11 months 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 …☆26Sep 1, 2026Updated 3 weeks ago
- Generator of polynomial machine learning potentials☆22Updated this week
- JAX implementation of the NequIP neural network interatomic potential☆17Feb 24, 2026Updated 6 months ago
- Evaluation of universal machine learning force-fields https://doi.org/10.1021/acsmaterialslett.5c00093☆14Jul 8, 2025Updated last year
- CatBench - Benchmark Framework of Machine Learning Interatomic Potentials in Adsorption Energy Predictions☆60Sep 8, 2026Updated 2 weeks ago
- Dandelion - Codes for automated and efficient sampling of chemical reaction space for MLIP training☆30Mar 7, 2025Updated last year
- 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.
- CrystalGRW: Generative Modeling of Crystal Structures with Targeted Properties via Geodesic Random Walks☆15May 22, 2026Updated 4 months ago
- A flexible and performant framework for training machine learning potentials.☆38Updated this week
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆36May 20, 2026Updated 4 months ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆35Dec 4, 2023Updated 2 years ago
- Atomistic machine learning models you can use everywhere for everything☆49Updated this week
- pytorch implementation of dftd2 & dftd3 (not actively maintained)☆108Aug 25, 2026Updated 3 weeks ago
- Python scripts to manage and postprocess quantum espresso and yambo calculation.☆22Updated this week