MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics
☆22Feb 17, 2023Updated 3 years ago
Alternatives and similar repositories for md2d
Users that are interested in md2d 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 code deals with MD trajectory from VASP. It calculates lattice parameters, RMSD, and coordination number and also generates .xyz out…☆11Oct 11, 2021Updated 4 years ago
- A user package of LAMMPS software enabling simulations using linearized machine learning potentials☆10Feb 4, 2026Updated last month
- A lightweight python package for reading and writing VASP ML_AB files☆45Feb 24, 2025Updated last year
- 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
- NIST Interatomic Potential Repository property calculation tools☆12Feb 9, 2026Updated last month
- Generate atomic structures for common defects in materials☆19Apr 22, 2024Updated last year
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆78Updated this week
- ☆46Jul 6, 2018Updated 7 years ago
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆16Dec 24, 2025Updated 3 months ago
- Generate random alloys and compute various properties☆67Jan 29, 2026Updated last month
- Spring 2024 - Data Science and Machine Learning in Chemical Engineering☆12Feb 14, 2024Updated 2 years ago
- A comprehensive tool for analyzing liquid solvation structure.☆54Nov 26, 2025Updated 3 months ago
- Atomistica is a library of interatomic potentials that is compatible with ASE and LAMMPS☆93Dec 5, 2025Updated 3 months ago
- Some codes/scripts I wrote for post-processing the ugly formatted VASP outputs.☆13Aug 15, 2020Updated 5 years ago
- molecular dynamics (MD) simulation of 10^13 atoms.☆12Nov 22, 2024Updated last year
- Calculates the pair distribution function (PDF) of a POSCAR file.☆12Mar 7, 2016Updated 10 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…☆27May 25, 2023Updated 2 years ago
- DFT-D3 interface☆12Apr 3, 2023Updated 2 years ago
- Create atomistic structures with ASE, rdkit and packmol☆24Mar 16, 2026Updated last week
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆71Mar 15, 2024Updated 2 years ago
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Apr 8, 2024Updated last year
- Plane-Wave density-functional theory (DFT) development for NWChemEx electronic structure software☆14Updated this week
- phq: a Fortran code to compute phonon quasiparticle properties and dispersions☆14Aug 16, 2019Updated 6 years ago
- This is the repository of code and data for paper "Machine learning-enabled chemical space exploration of all-inorganic perovskites for p…☆10Sep 23, 2024Updated last year
- Python library written in C++ for calculation of local atomic structural environment☆69Sep 4, 2024Updated last year
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Apr 1, 2025Updated 11 months ago
- Python toolkit for molecular dynamics analysis☆35Mar 5, 2026Updated 2 weeks ago
- A general parser for VASP☆15Mar 17, 2026Updated last week
- Computational experiments using SMACT for materials design☆11Jul 3, 2020Updated 5 years ago
- ☆73May 4, 2023Updated 2 years ago
- Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook - based o…☆36Updated this week
- Python tools to handle CP2K output files☆48Updated this week
- kmc simulation of vacancy-dumbbell transition for BCC lattice.☆12Aug 20, 2025Updated 7 months ago
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆18Dec 18, 2022Updated 3 years ago
- Thermodynamic Phase Diagram Generator☆57Mar 5, 2022Updated 4 years ago
- High-throughput simulation for crystalline interfaces☆18Jan 22, 2026Updated 2 months ago
- ☆27Dec 16, 2024Updated last year
- Python package to interact with high-dimensional representations of the chemical elements☆51Feb 23, 2026Updated last month
- A simple python/numpy script for calculating successive Brillouin zones of lattices.☆10Nov 20, 2016Updated 9 years ago