HouGroup / InterOptimusLinks
High-throughput simulation for crystalline interfaces
☆17Updated last week
Alternatives and similar repositories for InterOptimus
Users that are interested in InterOptimus are comparing it to the libraries listed below
Sorting:
- ASE interface for fully constant potential with VASP☆42Updated last year
- ☆61Updated last year
- ☆10Updated 2 years ago
- ☆75Updated 9 months ago
- ☆30Updated 2 weeks ago
- GPTFF allowing anyone to directly download and run the AI model in an out-of-the-box manner☆66Updated last month
- ☆45Updated 7 years ago
- scripts to load all data from ICSD, Materials Project, and OQMD☆68Updated 3 years ago
- A machine learning workflow for calculating the electron-phonon coupling (EPC)☆32Updated last month
- XDATCAR_toolkit- A tool for convert XDATCAR to PDB☆63Updated 6 years ago
- A code for generating irreducible site-occupancy configurations☆53Updated 2 years ago
- ☆66Updated last year
- A collection of tips, scripts, tools and files to improve your workflow, or simply help you start with ab initio Molecular Dynamics (AIMD…☆27Updated 2 years ago
- Tutorials related to GPUMD☆75Updated 3 weeks ago
- Defect structure-searching employing chemically-guided bond distortions☆111Updated 2 weeks ago
- The Bond valence site energy calculator☆21Updated 5 months ago
- ☆62Updated 3 years ago
- Visualize vibrational modes from VASP calculations☆45Updated last year
- Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.☆65Updated last month
- Automate the discovery of stable 2D materials stacked on substrates (either another 2d or substrate surface)! Compute the properties of t…☆13Updated 2 years ago
- A Toolkit for GPUMD&NEP☆99Updated last week
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆62Updated 6 months ago
- To implement the phonon SED (spectral energy desity) method in 2010, phonon lifetime can be calculated.☆48Updated this week
- The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical cond…☆55Updated 3 years ago
- Ferroelectric/Ferroelastic domain wall builder☆23Updated last year
- ☆62Updated last year
- Allen-Feldman thermal conductivity compatible to GULP implementation☆21Updated 9 months ago
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆20Updated 6 years ago
- A python interface of NEP☆68Updated 2 months ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆39Updated 3 weeks ago