Tools to be used with the Atomic Simulation Environment (ASE). Currently, the main features are for VASP.
☆14Nov 6, 2012Updated 13 years ago
Alternatives and similar repositories for ase_tools
Users that are interested in ase_tools are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- WEAS is JavaScript library to visualize and manipulate the atomic structures directly in the web browser.☆15Apr 21, 2026Updated 2 months ago
- Evolutionary Monte Carlo algorithm for optimization in chemical space.☆13Feb 9, 2026Updated 4 months ago
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆17Dec 19, 2025Updated 6 months ago
- ☆13Jan 4, 2024Updated 2 years ago
- Lava is a general-purpose calculator that provides a python interface to enable one-click calculation of the many common properties with …☆17May 31, 2022Updated 4 years ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- A collection of notebooks in support of the publication "A Database of Experimentally Measured Lithium Solid Electrolyte Conductivities E…☆24Oct 24, 2023Updated 2 years ago
- ☆15Jan 30, 2022Updated 4 years ago
- 新生入学培训资料☆18Oct 2, 2022Updated 3 years ago
- A Python package for adding uncertainties to neural network models of chemical systems.☆27Jul 5, 2022Updated 3 years ago
- ☆11Dec 20, 2023Updated 2 years ago
- Draft for my book about implementing density functional theory☆20Mar 18, 2026Updated 3 months ago
- Materials Project Tool : An useful tool for manipulating, analying and visualization input and output of materials simulation codes.☆18Dec 8, 2022Updated 3 years ago
- Some examples of using pymatgen code☆23Sep 20, 2024Updated last year
- LASP python library including scripts and auto-NNtrain workflow☆20Nov 16, 2023Updated 2 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- 大数中医☆15Jul 10, 2024Updated last year
- generator of simple atomistic models☆28Sep 13, 2018Updated 7 years ago
- A library to align rigid molecules and clusters☆13Jun 19, 2026Updated last week
- Point symmetry analysis tool for theoretical chemistry objects☆22Apr 20, 2026Updated 2 months ago
- NN PES for reactions.☆11May 27, 2022Updated 4 years ago
- Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023☆25Jul 14, 2023Updated 2 years ago
- A JAX-based Differentiable Density Functional Theory Framework for Materials☆50Apr 20, 2026Updated 2 months ago
- plane wave basis set density functional thoery code☆19Mar 29, 2026Updated 3 months ago
- A many-body extension of the FLARE code.☆39Feb 27, 2022Updated 4 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Interpretable learning for electrode-voltage prediction and design of multivalent metal-ion batteries☆11Jan 2, 2022Updated 4 years ago
- ☆23Apr 16, 2020Updated 6 years ago
- python module for performing blocking analysis on data containing serial correlations☆45Mar 20, 2024Updated 2 years ago
- An updated version of the VASP2WANNIER90v2 interface☆110Sep 19, 2023Updated 2 years ago
- Slides for my presentations at the OpenFOAM Workshop 2020☆10Mar 26, 2022Updated 4 years ago
- Installation steps for various programs like VASP, LAMMPS, Quantum Espresso, Siesta in parallel☆16Jul 26, 2020Updated 5 years ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆86Jun 22, 2026Updated last week
- XDATCAR_toolkit- A tool for convert XDATCAR to PDB☆63May 30, 2019Updated 7 years ago
- Generate random alloys and compute various properties☆72May 26, 2026Updated last month
- 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.
- A unified framework for machine learning collective variables for enhanced sampling simulations☆144May 22, 2026Updated last month
- Fluid-phase Free-energy Calculation package for LAMMPS☆29Feb 3, 2022Updated 4 years ago
- ☆13Apr 12, 2022Updated 4 years ago
- Highly configurable 2D (SVG) & 3D (threejs) visualisations for ASE/Pymatgen structures, within the Jupyter Notebook.☆36Dec 8, 2022Updated 3 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆35Aug 10, 2022Updated 3 years ago
- Band structure unfolding made easy!☆67Apr 28, 2026Updated 2 months ago
- Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening☆14Oct 27, 2015Updated 10 years ago