machine learning interatomic potentials aiida plugin
☆20Mar 19, 2026Updated this week
Alternatives and similar repositories for aiida-mlip
Users that are interested in aiida-mlip are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Tools for machine learnt interatomic potentials☆44Updated this week
- A collection of advanced automated workflows to compute Wannier functions using AiiDA and the Wannier90 code☆23Feb 5, 2026Updated last month
- The official AiiDA plugin for Phonopy☆20Dec 24, 2025Updated 3 months ago
- An implementation of an efficient "object store" (actually, a key-value store) writing files on disk and not requiring a running server☆17Mar 2, 2026Updated 3 weeks ago
- Implementation of Koopmans-compliant functionals in Quantum ESPRESSO☆17Mar 5, 2026Updated 2 weeks ago
- Python interface for the zeo++ package☆17Aug 15, 2025Updated 7 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
- cmake-init generated executable project with vcpkg integration☆12Jan 12, 2025Updated last year
- Implements core functions for AiiDAlab.☆16Mar 1, 2026Updated 3 weeks ago
- zeo++ fork of the LSMO☆23Dec 19, 2022Updated 3 years ago
- AiiDA plugin that makes running shell commands easy.☆17Jan 14, 2026Updated 2 months ago
- MACE_Osaka24 models☆26Dec 19, 2024Updated last year
- Create atomistic structures with ASE, rdkit and packmol☆24Mar 16, 2026Updated last week
- The CP2K plugin for the AiiDA workflow and provenance engine.☆25Jan 5, 2026Updated 2 months ago
- AiiDAlab App for Quantum ESPRESSO☆27Mar 3, 2026Updated 2 weeks ago
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Aug 28, 2023Updated 2 years ago
- A userscript to insert citations from Zotero into ShareLaTeX as you write☆11Feb 26, 2024Updated 2 years ago
- Install script collection for open-source software☆14Oct 2, 2025Updated 5 months ago
- Registry for BIG-MAP apps and codes. Find the apps☆10Updated this week
- A Python suite for manipulating VASP input and output☆49Nov 6, 2025Updated 4 months ago
- GUI for running simulations with universal machine learning interatomic potentials (MACE, CHGNet, SevenNet, Nequix, ORB, MatterSim, UPET)…☆26Mar 17, 2026Updated last week
- A Julia package for fitting the equation of state of solids, and more☆15Sep 18, 2025Updated 6 months ago
- Training Neural Network potentials through customizable routines in JAX.☆64Feb 10, 2026Updated last month
- An offline corepresentation database and tool set for 1651 magnetic space groups.☆14Mar 23, 2023Updated 3 years ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆78Updated this week
- ☆19Jun 26, 2021Updated 4 years ago
- Python module for drawing and rendering ASE (Atomic Simulation Environment) atoms and molecules objects using blender.☆13May 29, 2022Updated 3 years ago
- X3D for Atomic Simulation Environment☆15Nov 8, 2020Updated 5 years ago
- A Python library for crystallographic symmetry operations and Symmetry-Adapted Multipole Basis (SAMB).☆12Mar 4, 2026Updated 2 weeks ago
- Deep eutectic solvent force field parameters (OPLS-DES)☆13Jul 28, 2022Updated 3 years ago
- ☆15Feb 5, 2025Updated last year
- Efficiently design and manage flexible workflows with AiiDA, featuring an interactive GUI, checkpoints, provenance tracking, and remote e…☆25Mar 2, 2026Updated 3 weeks ago
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆51Oct 21, 2025Updated 5 months ago
- Quantum ESPRESSO Calculator for Atomic Simulation Environment (ASE).☆17Jul 15, 2023Updated 2 years ago
- Contains shaders for performing terrain shading in Godot, as well as Blender project.☆31Nov 19, 2025Updated 4 months ago
- A fragment-based molecular assembly toolkit☆43Updated this week
- GAMESS wrapper for Python☆48Nov 14, 2025Updated 4 months ago
- Crystal Toolkit is a framework for building web apps for materials science and is currently powering the new Materials Project website.☆193Updated this week
- Grid Generation☆11Mar 7, 2024Updated 2 years ago