Alternatives and similar repositories for VASP-MXenes

Users that are interested in VASP-MXenes are comparing it to the libraries listed below

• SMTG-Bham / easyunfold
  Band structure unfolding made easy!
  ☆53Updated this week
• SMTG-Bham / surfaxe
  Dealing with slabs for first principles calculations of surfaces
  ☆63Updated last year
• MorrowChem / RingsStatisticsMatter.jl
  Julia implementation of algorithm for counting primitive rings in an atomistic structure. Useful for materials simulations
  ☆12Updated last year
• JaGeo / LobsterPy
  Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…
  ☆90Updated this week
• snurr-group / pacmof
  PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic …
  ☆16Updated last year
• pyscal / pyscal
  Python library written in C++ for calculation of local atomic structural environment
  ☆61Updated 9 months ago
• atomisticnet / xas-tools
  Tools related to X-ray absorption spectroscopy (XAS)
  ☆19Updated 11 months ago
• ulissigroup / vasp-interactive
  ☆68Updated 2 years ago
• luzihen / pymatgen_examples
  Some examples of using pymatgen code
  ☆22Updated 8 months ago
• WMD-group / PDynA
  Python package to analyse the structural dynamics of perovskites
  ☆41Updated 5 months ago
• hsulab / GDPy
  Generating Deep Potential with Python
  ☆67Updated this week
• ifilot / pypwdft
  Python-based plane wave density functional theory code for educational purposes
  ☆28Updated 2 months ago
• dralgroup / MLinQCbook22
  ☆25Updated 2 years ago
• WMD-group / ASE-Tutorials
  Examples of using the Atomic Simulation Environment
  ☆35Updated 9 years ago
• Andrew-S-Rosen / mof_screen
  High-throughput DFT of MOFs using ASE/VASP
  ☆28Updated 2 years ago
• compchem-cybertraining / Tutorials_Libra
  Tutorials showcasing various capabilities of Libra
  ☆23Updated 2 weeks ago
• materialsproject / pymatgen-analysis-defects
  Defect analysis modules for pymatgen
  ☆49Updated this week
• ksyang2013 / aimsgb
  Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)
  ☆62Updated last year
• pylada / pylada-defects
  A computational framework to automate point defect calculations
  ☆36Updated 7 years ago
• utf / pymlff
  A lightweight python package for reading and writing VASP ML_AB files
  ☆36Updated 3 months ago
• pritampanda15 / wxDragon
  Automated DFT Input File Generator using wxDragon
  ☆14Updated last year
• deepmaterials / slmat
  SLMat: ServerLess Materials Design Toolkit, Preprint: https://doi.org/10.26434/chemrxiv-2024-fqq27
  ☆20Updated 3 weeks ago
• chrisjsewell / ase-notebook
  Highly configurable 2D (SVG) & 3D (threejs) visualisations for ASE/Pymatgen structures, within the Jupyter Notebook.
  ☆32Updated 2 years ago
• jkitchin / dft-book-espresso
  New version of dft-book for Quantum Espresso
  ☆45Updated 5 years ago
• zishengz / gocia
  Global Optimizer for Clusters, Interfaces, and Adsorbates
  ☆28Updated 2 months ago
• ICAMS / calphy
  A Python library and command line interface for automated free energy calculations
  ☆79Updated 3 weeks ago
• computron / pymatgen_tutorials
  Tutorials for using the pymatgen library
  ☆48Updated last week
• ulissigroup / wherewulff
  WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions
  ☆32Updated last year
• lyg-ucl / md2d
  MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics
  ☆21Updated 2 years ago
• EfremBraun / calc-ir-spectra-from-lammps
  This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.
  ☆51Updated 6 years ago