Examples of using the Atomic Simulation Environment
☆39Feb 15, 2016Updated 10 years ago
Alternatives and similar repositories for ASE-Tutorials
Users that are interested in ASE-Tutorials are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Automation of VASP DFT workflows with ASE - application scripts☆22May 24, 2023Updated 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 …☆18May 31, 2022Updated 3 years ago
- Fast estimation of ion-pairing for screening electrolytes☆11Aug 23, 2022Updated 3 years ago
- Density functional theory workflows for finite temperature thermodynamics based on atomate workflows.☆10Feb 11, 2021Updated 5 years ago
- ☆19Oct 24, 2018Updated 7 years ago
- 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.
- Extracts full elastic tensor from VASP OUTCAR and calculates some useful quantities☆27Oct 23, 2015Updated 10 years ago
- Corresponding dataset and tools for the AdsorbML manuscript.☆45Feb 5, 2025Updated last year
- New ASE compliant Python interface to VASP☆150Jan 31, 2026Updated 3 months ago
- Scripts to extract various properties from VASP OUTCAR file☆12Jul 30, 2023Updated 2 years ago
- Radial Distribution Function(rdf) 镜像分布函数计算☆15Nov 29, 2020Updated 5 years ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆36Apr 10, 2026Updated last month
- A general forcefield for phonon properties of metal-organic frameworks☆13Sep 13, 2020Updated 5 years ago
- Machine Learning Interatomic Potential Predictions☆93Feb 15, 2024Updated 2 years ago
- Julia codes to play with Phonons☆24Nov 7, 2018Updated 7 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.
- A open source program for materials simulation data process, which is mainly based on Pymatgen code☆24Oct 9, 2019Updated 6 years ago
- Atom-by-atom design of metal oxide catalysts for the oxygen evolution reaction with Machine Learning☆12Oct 19, 2023Updated 2 years ago
- Kinetic Monte Carlo with multiple time scales and sensitivity analysis☆28Oct 29, 2022Updated 3 years ago
- A book on modeling materials using VASP, ase and vasp☆433May 11, 2026Updated last week
- Visualize interactively phonon dispersions and their eigenvectors☆15Feb 7, 2025Updated last year
- A collection of structures, force constants and phonon data obtained from first-principles calculations☆41Sep 13, 2020Updated 5 years ago
- A software to calculate thermal conductivity quickly and accurately☆38Feb 20, 2020Updated 6 years ago
- A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.☆41May 11, 2026Updated last week
- Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.☆59Sep 25, 2023Updated 2 years ago
- 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.
- Prototype code of the tight-binding hamiltonian construction neural network model. Check the example_basic_method.py to construct a TB mo…☆33May 5, 2022Updated 4 years ago
- This repository is the used for teaching the Physical Chemistry Practicum about Molecular Dynamics (MD) simulations for pharmacy and biol…☆12May 7, 2025Updated last year
- A module for ASE for elastic constants calculation.☆48Jan 5, 2026Updated 4 months ago
- Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions☆24Nov 12, 2024Updated last year
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Dec 22, 2023Updated 2 years ago
- generator of simple atomistic models☆28Sep 13, 2018Updated 7 years ago
- Course notes for the CMU course 06-262 Math Methods of Chemical Engineering (ODE's, linear algebra, PDEs, stats) in the form of jupyter n…☆25Oct 19, 2022Updated 3 years ago
- ☆16Jul 28, 2022Updated 3 years ago
- Tools for Phono(3)py power users.☆37Oct 23, 2023Updated 2 years 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.
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆33Jan 12, 2026Updated 4 months ago
- Python program to evaluate off-resonance Raman activity using VASP code as the backend.☆184Jan 7, 2026Updated 4 months ago
- ☆15Feb 5, 2025Updated last year
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆31Oct 30, 2022Updated 3 years ago
- vasp calculation flow☆22Sep 24, 2023Updated 2 years ago
- Jupyter notebooks demonstrating the utilization of open-source codes for the study of materials science.☆282May 4, 2026Updated 2 weeks ago
- ☆13Nov 16, 2022Updated 3 years ago