☆16Apr 22, 2025Updated last year
Alternatives and similar repositories for Force-field-optimization
Users that are interested in Force-field-optimization are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆18Feb 26, 2026Updated 4 months ago
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 9 months ago
- ☆17Jun 9, 2026Updated last month
- JAX implementation of the NequIP neural network interatomic potential☆17Feb 24, 2026Updated 4 months ago
- Crystal Host-Guided Generation☆19Apr 24, 2025Updated last year
- 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.
- [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
- ☆24Updated this week
- LES extension package for NequIP☆18May 26, 2026Updated last month
- dataset augmentation for atomistic machine learning☆25Nov 21, 2025Updated 7 months ago
- ASE framework for Monte Carlo simulations with machine learned interatomic potentials☆27Updated this week
- Allegro-pol extends the Allegro architecture to model the electric response of materials☆38May 30, 2026Updated last month
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆31Sep 28, 2020Updated 5 years ago
- More efficient and faster version of pyscal☆31May 1, 2026Updated 2 months ago
- Diffusion models for disordered materials☆21Nov 18, 2025Updated 8 months ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Cross-platform Optimizer for ML Interatomic Potentials☆24Aug 31, 2025Updated 10 months ago
- Pymatgen Core☆21Updated this week
- Evaluation of universal machine learning force-fields https://doi.org/10.1021/acsmaterialslett.5c00093☆14Jul 8, 2025Updated last year
- Phonons from ML force fields☆24Mar 22, 2026Updated 3 months ago
- ☆25Nov 1, 2024Updated last year
- Heat-conductivity benchmark test for foundational machine-learning potentials☆31Jun 28, 2026Updated 3 weeks ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆86Jul 13, 2026Updated last week
- Tensor Atomic Cluster Expansion☆51Updated this week
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆18Oct 17, 2024Updated 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.
- A molecular simulation package integrating MLFFs in MOFs for DAC☆48Oct 17, 2025Updated 9 months ago
- APEX: Alloy Properties EXplorer using simulations☆45Jul 7, 2026Updated last week
- AIMNet2: Fast and accurate machine-learned interatomic potential for molecular dynamics simulations☆93Jul 1, 2026Updated 2 weeks ago
- ☆22May 7, 2025Updated last year
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Apr 1, 2025Updated last year
- Local Environment-based Atomic Features☆13Dec 19, 2024Updated last year
- ☆17May 12, 2025Updated last year
- SHRY (Suite for High-throughput generation of models with atomic substitutions implemented by python) is a tool for generating unique ord…☆15Feb 16, 2026Updated 5 months ago
- ☆57Jun 16, 2026Updated last month
- 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.
- gpu implementation mopac☆16Oct 11, 2025Updated 9 months ago
- Utility for applying the distortion symmetry method.☆28Feb 21, 2024Updated 2 years ago
- A set of tools used for setup, analysis and post-processing of Density Functional Theory (DFT) calculations performed with the VASP packa…☆17Feb 5, 2018Updated 8 years ago
- Material Potential Library (MatPL) (formerly known as PWMLFF, https://github.com/LonxunQuantum/PWMLFF) is an open-source software package…☆15Jul 13, 2026Updated last week
- PyTorch/PyG implementation of M3GNet☆11Sep 11, 2023Updated 2 years ago
- ☆22Jun 22, 2026Updated 3 weeks ago
- Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials☆29Jul 1, 2026Updated 2 weeks ago