MPmorph is a collection of tools to run and analyze ab-initio molecular dynamics (AIMD) calculations run with VASP, and is currently under development. It relies heavily on tools developed by the Materials Project (pymatgen, custodian, fireworks) and atomate.
☆76Feb 28, 2024Updated 2 years ago
Alternatives and similar repositories for mpmorph
Users that are interested in mpmorph are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- This a toolkit repository to read, and analysis ab initio molecular dynamics simulations☆12Apr 11, 2021Updated 5 years ago
- A collection of tips, scripts, tools and files to improve your workflow, or simply help you start with ab initio Molecular Dynamics (AIMD…☆28May 25, 2023Updated 3 years ago
- A python class for parsing VASP XDATCAR from molecular dynamics☆26Mar 22, 2026Updated 5 months ago
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆19Dec 18, 2022Updated 3 years ago
- extract third order force constants from TDEP output☆10Jun 22, 2020Updated 6 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆62Jul 2, 2025Updated last year
- Interfacial Phonon code☆30Jul 31, 2022Updated 4 years ago
- Software for evaluating pareto-optimal synthesis pathways☆23Jun 10, 2024Updated 2 years 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
- A Python package for adding uncertainties to neural network models of chemical systems.☆27Jul 5, 2022Updated 4 years ago
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆14Jul 6, 2026Updated 2 months ago
- Script to generate distorted perovskite structures☆13Feb 10, 2024Updated 2 years ago
- ☆48Jul 6, 2018Updated 8 years ago
- A python library for calculating materials properties from the PES☆152Sep 9, 2026Updated last week
- 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.
- Interface aenet with the LAMMPS molecular dynamics software (https://lammps.sandia.gov)☆10Feb 26, 2025Updated last year
- Agent-based sequential learning software for materials discovery☆65Feb 7, 2024Updated 2 years ago
- Software to calculate magnetostriction coefficients and magnetoelastic constants☆22Aug 2, 2023Updated 3 years ago
- Building blocks for scientific data pipelines☆44Updated this week
- Estimate the self-diffusion coefficient of a trajectory with a Generalized Least Squares (GLS) optimization procedure.☆17Aug 12, 2022Updated 4 years ago
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆34Sep 11, 2026Updated last week
- ☆12Jul 20, 2026Updated 2 months ago
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆45May 28, 2026Updated 3 months ago
- Harmonic phonon transmission calculations from molecular dynamics trajectories☆14Nov 11, 2019Updated 6 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.
- ☆77Jun 17, 2026Updated 3 months ago
- Embedding module for VASP and tools for its use.☆11Jul 1, 2026Updated 2 months ago
- Pymatgen-based script to collect structural descriptors from many atomic structures.☆13Nov 29, 2025Updated 9 months ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆36May 20, 2026Updated 3 months ago
- Python program for analyzing the output files of phonopy.☆15Sep 14, 2021Updated 5 years ago
- Some codes/scripts I wrote for post-processing the ugly formatted VASP outputs.☆13Aug 15, 2020Updated 6 years ago
- ☆23Dec 8, 2022Updated 3 years ago
- Non-equilibrium green's function method☆20Nov 26, 2015Updated 10 years ago
- PLATO: Phonon LAttice TOols a place for all lattice dynamics and thermal transport related tools.☆16Oct 4, 2023Updated 2 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Automatic search for the most stable magnetic state of a given structure☆26Feb 17, 2026Updated 7 months ago
- Magnetic critical temperature Calculator☆18Apr 2, 2024Updated 2 years ago
- Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.☆67May 25, 2026Updated 3 months ago
- A computational framework to automate point defect calculations☆38Jun 5, 2018Updated 8 years ago
- A tool for calculating distortion parameters in coordination complexes.☆20Apr 16, 2026Updated 5 months ago
- Dealing with slabs for first principles calculations of surfaces☆70Sep 17, 2023Updated 3 years ago
- Python package to analyse electron density & electrostatic potential grids☆91Jan 10, 2026Updated 8 months ago