Automation of VASP DFT workflows with ASE - application scripts
☆23May 24, 2023Updated 3 years ago
Alternatives and similar repositories for ASE_VASP_automation
Users that are interested in ASE_VASP_automation are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Agent skill for LAMMPS simulation setup, force-field checks, restarts, and scheduler scripts.☆26Mar 10, 2026Updated 7 months ago
- AI boosted Q-robot for VASP daily processing.☆15Sep 26, 2026Updated 2 weeks ago
- ☆14Nov 16, 2022Updated 3 years ago
- some toolkits for VASP☆36Apr 30, 2021Updated 5 years ago
- Calculate 3rd order elastic constant.☆13Mar 23, 2025Updated last year
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Examples of using the Atomic Simulation Environment☆39Feb 15, 2016Updated 10 years ago
- Tool to analyze the charge evolution in a reaction pathway as derived from the nudged elastic band (NEB) method in VASP☆16Jan 2, 2022Updated 4 years ago
- Generate atomic structures for common defects in materials☆19Apr 22, 2024Updated 2 years ago
- The FPTE package is a collection of tools for finite pressure temperature elastic constants calculation. Features include, but are not l…☆17Jan 19, 2025Updated last year
- Correlation: A high-performance, Material Design GUI tool for the structural and dynamic analysis of liquids, amorphous solids, and cryst…☆22Updated this week
- A script for calculating Fermi-Softness.☆13Feb 17, 2022Updated 4 years ago
- Scripts to extract various properties from VASP OUTCAR file☆12Jul 30, 2023Updated 3 years ago
- Random symmetric initialization of crystals☆25Jan 6, 2018Updated 8 years ago
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Sep 16, 2026Updated 3 weeks ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- 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
- Python Processing Tool for Vasp Ipnut/Output☆13Jul 6, 2023Updated 3 years ago
- A LOBSTER's postprocessor that can automatically plot the output from Local-Orbital Basis Suite Towards Electronic-Structure Reconstructi…☆22Sep 23, 2025Updated last year
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆59Jul 11, 2026Updated 3 months ago
- WEST code☆36Aug 29, 2026Updated last month
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆34Sep 11, 2026Updated last month
- First-principles calculated elastic and mechanical properties of 2D materials and their heterostructures☆16Mar 5, 2024Updated 2 years ago
- CatBench - Benchmark Framework of Machine Learning Interatomic Potentials in Adsorption Energy Predictions☆60Sep 26, 2026Updated 2 weeks ago
- ☆14Dec 14, 2024Updated 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.
- Tools for Phono(3)py power users.☆38Oct 23, 2023Updated 2 years ago
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆19Dec 18, 2022Updated 3 years ago
- High-throughput materials discovery.☆21Apr 27, 2026Updated 5 months ago
- ☆14Apr 9, 2025Updated last year
- A open source program for materials simulation data process, which is mainly based on Pymatgen code☆24Oct 9, 2019Updated 7 years ago
- Radial Distribution Function(rdf) 镜像分布函数计算☆15Nov 29, 2020Updated 5 years ago
- Density functional theory workflows for finite temperature thermodynamics based on atomate workflows.☆15Nov 17, 2023Updated 2 years ago
- Visualize interactively phonon dispersions and their eigenvectors☆15Feb 7, 2025Updated last year
- Graph-based Deep Learning of Polycrystals☆19Nov 12, 2022Updated 3 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.
- GPUMD and LAMMPS helper functions for thermal computations☆26Jul 2, 2022Updated 4 years ago
- An automatic tool utilizing multi agent framework CrewAI and MCP for VASP calculation.☆116Oct 18, 2025Updated 11 months ago
- Tutorials on atomic simulations related to my research☆32Jun 30, 2022Updated 4 years ago
- GPUMD and LAMMPS helper functions for thermal computations☆10May 21, 2022Updated 4 years ago
- vasp calculation flow☆22Sep 24, 2023Updated 3 years ago
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆14Updated this week
- Mr. Network is a python reaction-network for molecular systems☆11Jun 22, 2022Updated 4 years ago