Python package that enables high throughput analysis of interfaces(two dimensional materials, hetero-structures, nanoparticles with and without ligands/solvents).
☆76Feb 3, 2024Updated 2 years ago
Alternatives and similar repositories for MPInterfaces
Users that are interested in MPInterfaces are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- High throughput workflow tools for characterizing 2D materials in VASP.☆22Jul 6, 2023Updated 3 years ago
- Visualizations☆14Jan 10, 2022Updated 4 years ago
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆14Aug 5, 2026Updated 2 months ago
- Builds 2D heterostructures via coincidence lattice theory.☆16Nov 21, 2023Updated 2 years ago
- Source codes of the 1st VASPKIT-PAPATERA CUP Awards☆27Sep 27, 2019Updated 7 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.☆59Sep 25, 2023Updated 3 years ago
- Python package to analyse electron density & electrostatic potential grids☆92Jan 10, 2026Updated 9 months ago
- Materials informatics framework for ab initio data repositories☆18Aug 16, 2022Updated 4 years ago
- Automate the discovery of stable 2D materials stacked on substrates (either another 2d or substrate surface)! Compute the properties of t…☆14Apr 2, 2026Updated 6 months ago
- atomate is a powerful software for computational materials science and contains pre-built workflows.☆265Jul 18, 2024Updated 2 years ago
- Bash and Python scripts to perform simple post-processing and analyses on VASP calculation outputs.☆25Dec 10, 2017Updated 8 years ago
- quick analysis of vasp calculation☆38Jun 7, 2024Updated 2 years ago
- A module to obtain and visualize k-vector coefficients and obtain band paths in the Brillouin zone of crystal structures☆167Sep 25, 2026Updated 2 weeks ago
- This is the proof of concept, how a relatively unsophisticated statistical model trained on the large MPDS dataset predicts physical prop…☆11Oct 31, 2024Updated last year
- 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.
- Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook - based o…☆38Updated this week
- Genetic Algorithm for Structure and Phase Prediction☆20Aug 25, 2016Updated 10 years ago
- Visualise lattice vibrations☆113Sep 27, 2026Updated last week
- A set of tools used for setup, analysis and post-processing of Density Functional Theory (DFT) calculations performed with the VASP packa…☆17Feb 5, 2018Updated 8 years ago
- Solvation model for the plane wave DFT code VASP.☆179Oct 1, 2025Updated last year
- A simple, robust and flexible just-in-time job management framework in Python.☆188Updated this week
- MatID is a python package for identifying and analyzing atomistic systems based on their structure. MatID is designed to help researchers…☆23Nov 28, 2023Updated 2 years ago
- A Python suite for manipulating VASP input and output☆54Mar 28, 2026Updated 6 months ago
- Python Materials Discovery Framework☆76Feb 2, 2024Updated 2 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.
- ase interface for Quantum Espresso☆22Feb 27, 2021Updated 5 years ago
- Blender extensions for illustrations of phonons☆71Mar 6, 2019Updated 7 years ago
- A Python library for electronic structure pre/post-processing☆224Updated this week
- Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support f…☆1,990Updated this week
- Julia codes to play with Phonons☆25Nov 7, 2018Updated 7 years ago
- A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.☆35Aug 19, 2022Updated 4 years ago
- First-principles calculated elastic and mechanical properties of 2D materials and their heterostructures☆16Mar 5, 2024Updated 2 years ago
- ☆29Jun 30, 2024Updated 2 years ago
- ☆32Dec 27, 2024Updated last year
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Personal collection of scripts to handle FHI-aims calculations.☆11May 26, 2024Updated 2 years ago
- A book on modeling materials using VASP, ase and vasp☆464Sep 18, 2026Updated 3 weeks ago
- Density functional theory workflows for finite temperature thermodynamics based on atomate workflows.☆15Nov 17, 2023Updated 2 years ago
- Dealing with slabs for first principles calculations of surfaces☆71Sep 17, 2023Updated 3 years ago
- New ASE compliant Python interface to VASP☆157Jan 31, 2026Updated 8 months ago
- Atomistic Manipulation Toolkit☆96Aug 6, 2026Updated 2 months ago
- Calculates the pair distribution function (PDF) of a POSCAR file.☆12Mar 7, 2016Updated 10 years ago