Development of DFT-trained machine-learning interatomic potentials for lithium niobate, with applications to large-scale MD simulations in LAMMPS
☆15Jul 23, 2026Updated 2 weeks ago
Alternatives and similar repositories for MLIP_LiNbO3_VASP_LAMMPS
Users that are interested in MLIP_LiNbO3_VASP_LAMMPS are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Material Potential Library (MatPL) (formerly known as PWMLFF, https://github.com/LonxunQuantum/PWMLFF) is an open-source software package…☆15Updated this week
- deCIFer is a transformer-based model for crystal structure prediction, generating Crystallographic Information Files (CIFs) directly from…☆15Aug 3, 2026Updated last week
- The first diffusion model for inorganic materials that explicitly incorporates electronic structure information☆23Updated this week
- AMLP integrates dataset creation, input/output handling, and analysis for machine learning interatomic potentials. It supports Gaussian, …☆41Mar 9, 2026Updated 5 months ago
- JAX implementation of the NequIP neural network interatomic potential☆17Feb 24, 2026Updated 5 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.
- OMNI-P2x: A universal neural network potential for excited states☆16Mar 19, 2026Updated 4 months ago
- Magnetic critical temperature Calculator☆18Apr 2, 2024Updated 2 years ago
- Benchmarking Large Language Models for Materials Science Tools☆17Sep 18, 2025Updated 10 months ago
- A tool for plotting phonon dispersion curves and phonon density of states.☆11Oct 1, 2020Updated 5 years ago
- ☆24May 21, 2025Updated last year
- This is the data file associated with the publication "User-defined Electrostatic Potentials in DFT Supercell Calculations: Implementatio…☆16Apr 16, 2026Updated 3 months ago
- GAIA automates the generation of reactive MLIP datasets for atomistic simulations.☆28Nov 20, 2025Updated 8 months ago
- Batched optimisation algorithms for neural network potential driven molecular dynamics.☆17Nov 27, 2025Updated 8 months ago
- MOFSimBench: Evaluating universal machine learning interatomic potentials in metal-organic framework molecular modeling☆44Dec 17, 2025Updated 7 months 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
- AICON2: A program for calculating transport properties quickly and accurately☆16Sep 25, 2023Updated 2 years ago
- Claude Code skills, subagents, and slash commands for scientific research (paper writing, figures, document automation, Korean research p…☆30Jul 3, 2026Updated last month
- ☆26Oct 8, 2025Updated 10 months ago
- Right into the Saddle: Stereochemistry-Aware Generation of Molecular Transition States☆25Apr 7, 2026Updated 4 months ago
- Tutorials for using the pymatgen library☆81May 27, 2025Updated last year
- ☆17Jul 2, 2026Updated last month
- MLPs fitted using the Latent Ewald Summation (LES) library and associated scripts.☆27May 22, 2026Updated 2 months ago
- Code for Explainable Synthesizability Prediction of Inorganic Crystal Polymorphs using Large Language Models☆13Feb 19, 2025Updated last year
- 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.
- 高通量建立vasp模型和批量分析模型性质(High throughput VASP model and batch analysis model properties)☆13Aug 23, 2021Updated 4 years ago
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆14Updated this week
- Automation software for calculating anharmonic phonon properties☆27Jul 3, 2026Updated last month
- Implementation for AtomMOF: All-Atom Flow Matching for MOF-Adsorbate Structure Prediction☆16Feb 15, 2026Updated 5 months ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Jul 13, 2023Updated 3 years 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 …☆26Jul 31, 2026Updated last week
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆58Jul 11, 2026Updated 3 weeks ago
- MCMC-based algorithm for sampling surface reconstructions☆44Mar 1, 2026Updated 5 months ago
- Wyckoff Transformer: Generation of Symmetric Crystals [ICML 2025]☆30Jun 8, 2026Updated 2 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.
- CrystalGRW: Generative Modeling of Crystal Structures with Targeted Properties via Geodesic Random Walks☆15May 22, 2026Updated 2 months ago
- A cellular automaton for simulation solid state reactions☆17Jul 13, 2026Updated 3 weeks ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆48Oct 17, 2025Updated 9 months ago
- ☆36May 23, 2025Updated last year
- Utility scripts and programs for VASP calculations☆29Jul 27, 2026Updated last week
- Implementation for MOFFlow: Flow Matching for Structure Prediction of Metal-Organic Frameworks☆27Aug 28, 2025Updated 11 months ago
- ☆12Apr 17, 2025Updated last year