lmhale99 / atommanLinks
Atomistic Manipulation Toolkit
☆36Updated 2 months ago
Alternatives and similar repositories for atomman
Users that are interested in atomman are comparing it to the libraries listed below
Sorting:
- Python library written in C++ for calculation of local atomic structural environment☆69Updated last year
- A module for ASE for elastic constants calculation.☆47Updated 9 months ago
- ASE density-functional tight-binding calculator☆66Updated 9 months ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆43Updated 2 months ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated last week
- pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.☆46Updated this week
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆71Updated 5 months ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆75Updated last week
- Defect analysis modules for pymatgen☆59Updated this week
- New version of dft-book for Quantum Espresso☆46Updated 5 years ago
- Course materials for NANO 106 - Crystallography of Materials☆36Updated 3 years ago
- ☆44Updated last month
- ☆21Updated last year
- A Python library and command line interface for automated free energy calculations☆84Updated last week
- Tight Binding Machine Learning Toolkit☆44Updated last week
- Pymatgen-db provides an addon to the Python Materials Genomics (pymatgen) library (https://pypi.python.org/pypi/pymatgen) that allows the…☆51Updated last week
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆67Updated last year
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆29Updated 5 years ago
- KIM-based Learning-Integrated Fitting Framework for interatomic potentials.☆39Updated last month
- Statistical Mechanics on Lattices☆90Updated this week
- The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-in…☆45Updated 2 years ago
- Library first implementation of the D3 dispersion correction☆71Updated 2 months ago
- A scalable and versatile library to generate representations for atomic-scale learning☆82Updated last year
- Atomistica is a library of interatomic potentials that is compatible with ASE and LAMMPS☆89Updated 3 weeks ago
- Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook - based o…☆35Updated this week
- ☆71Updated 2 years ago
- Examples of using the Atomic Simulation Environment☆37Updated 9 years ago
- A many-body extension of the FLARE code.☆38Updated 3 years ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆35Updated last month
- ☆45Updated 5 years ago