Interface for simulations and standalone Python script generation with universal machine-learning interatomic potentials (MACE, CHGNet, SevenNet, NequIP, ORB, Allegro, MatterSim, UPET, GRACE, UMA, ALIGNN-FF)
☆45Sep 23, 2026Updated this week
Alternatives and similar repositories for uMLIP-Interactive
Users that are interested in uMLIP-Interactive are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- 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
- SimplySQS: An interactive interface for preparing and analyzing files for generation of special quasirandom structures (SQSs) using ATAT …☆22Sep 19, 2026Updated last week
- ☆15Feb 19, 2025Updated last year
- Material Potential Library (MatPL) (formerly known as PWMLFF, https://github.com/LonxunQuantum/PWMLFF) is an open-source software package…☆22Updated this week
- Python package for enhancing VASP AIMD simulations and analysis☆13Jul 1, 2025Updated last year
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆14Jul 6, 2026Updated 2 months ago
- AMLP integrates dataset creation, input/output handling, and analysis for machine learning interatomic potentials. It supports Gaussian, …☆42Mar 9, 2026Updated 6 months ago
- CrystalGRW: Generative Modeling of Crystal Structures with Targeted Properties via Geodesic Random Walks☆15May 22, 2026Updated 4 months ago
- ☆16Jan 31, 2026Updated 7 months ago
- ☆15Nov 13, 2022Updated 3 years ago
- A lammps fix module to perform path integral molecular dynamics (PIMD) tasks.☆11May 28, 2022Updated 4 years ago
- SHRY (Suite for High-throughput generation of models with atomic substitutions implemented by python) is a tool for generating unique ord…☆15Feb 16, 2026Updated 7 months ago
- Grand canonical optimization of grain boundary phases.☆34Jul 6, 2026Updated 2 months ago
- Input files for ASE-MC manuscript☆33Jul 30, 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.
- Learn molecular simulation with Python☆17Dec 31, 2024Updated last year
- WEAS is JavaScript library to visualize and manipulate the atomic structures directly in the web browser.☆15Jul 31, 2026Updated last month
- Machine-learning-driven VASP interface using MACE potentials☆52Updated this week
- MCMC-based algorithm for sampling surface reconstructions☆46Mar 1, 2026Updated 6 months ago
- ☆10Sep 26, 2025Updated last year
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆23Oct 15, 2024Updated last year
- Graph neural network prediction of electronic Hamiltonians in atomic orbital representation with many body messages☆41Aug 19, 2026Updated last month
- The discovery of novel functional materials with targeted properties remains a fundamental challenge in materials science. In this work, …☆34Dec 30, 2025Updated 8 months ago
- Generate data file for lammps using force field and a POSCAR (VASP) like input file.☆20Feb 19, 2016Updated 10 years ago
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- Code and scripts for theoretical and computational chemistry, developed in TCCL, Department of Chemistry, Tsinghua University. These sc…☆23Nov 29, 2013Updated 12 years ago
- PaiNN in jax☆11Jan 14, 2025Updated last year
- Training Neural Network potentials through customizable routines in JAX.☆73Updated this week
- ☆13Apr 12, 2023Updated 3 years ago
- Source code and examples for searching structures using RANGE☆15Aug 26, 2026Updated last month
- ☆17Jul 23, 2026Updated 2 months ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆49Oct 17, 2025Updated 11 months ago
- Generator of polynomial machine learning potentials☆22Updated this week
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆233Apr 17, 2026Updated 5 months ago
- 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.
- ☆80Oct 8, 2024Updated last year
- Atomistic simulation hands on tutorial on Matlantis☆66Aug 7, 2025Updated last year
- Deep Potential Evolution Accelerator☆37Sep 19, 2026Updated last week
- Generate symmetrized force constants☆30Updated this week
- Reactive MD pipeline for GROMACS using Kinetic Monte Carlo / Molecular Dynamics (KIMMDY)☆26Apr 27, 2026Updated 5 months ago
- deCIFer is a transformer-based model for crystal structure prediction, generating Crystallographic Information Files (CIFs) directly from…☆16Aug 3, 2026Updated last month
- Utility scripts and programs for VASP calculations☆32Updated this week