Alternatives and similar repositories for pymlff:

Users that are interested in pymlff are comparing it to the libraries listed below

• SMTG-Bham / surfaxe
  Dealing with slabs for first principles calculations of surfaces
  ☆63Updated last year
• SMTG-Bham / easyunfold
  Band structure unfolding made easy!
  ☆53Updated last week
• MorrowChem / how-to-validate-potentials
  Some tutorial-style examples for validating machine-learned interatomic potentials
  ☆34Updated last year
• zishengz / gocia
  Global Optimizer for Clusters, Interfaces, and Adsorbates
  ☆25Updated last month
• QijingZheng / VaspVib2XSF
  Visualize vibrational modes from VASP calculations
  ☆41Updated 3 months ago
• ulissigroup / vasp-interactive
  ☆67Updated 2 years ago
• lucydot / vesta_vectors
  A Python 3 script to visualise atomic displacement using the Vesta file format
  ☆17Updated 5 years ago
• LePingKYXK / Velocity-ACF
  Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).
  ☆26Updated last year
• MDIL-SNU / SIMPLE-NN
  SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)
  ☆47Updated 3 years ago
• dakarhanek / VASP-infrared-intensities
  A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.
  ☆26Updated last year
• jrschmidt2 / periodic-NBO
  ☆36Updated 5 years ago
• mogroupumd / aimd
  ☆41Updated 6 years ago
• SINGROUP / VASP
  Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.
  ☆20Updated 6 years ago
• JMSkelton / ModeMap
  A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.
  ☆41Updated last year
• ftherrien / p2ptrans
  An algorithm to match crystal structures atom-to-atom
  ☆52Updated 2 years ago
• skelton-group / Phono3py-Power-Tools
  Tools for Phono(3)py power users.
  ☆33Updated last year
• gabkrenzer / PhononFlow
  A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.
  ☆34Updated 2 years ago
• gabkrenzer / vaspMD
  A collection of tips, scripts, tools and files to improve your workflow, or simply help you start with ab initio Molecular Dynamics (AIMD…
  ☆21Updated last year
• ninarina12 / phononDoS_tutorial
  Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"
  ☆28Updated last year
• CSIprinceton / workshop-july-2023
  Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023
  ☆19Updated last year
• FedeDat / VASP-tutorial
  Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…
  ☆20Updated 2 years ago
• usnistgov / tb3py
  TB3Py: Two- and three-body tight-binding calculations for materials
  ☆17Updated 7 months ago
• dgehringer / sqsgenerator
  A command line tool written in Python/C++ for finding optimized SQS structures
  ☆46Updated last week
• rashidrafeek / Quantum-ESPRESSO-scripts
  Python scripts to postprocess Quantum Espresso calclations.
  ☆18Updated 5 years ago
• yuanyue-liu-group / CP-VASP
  ☆38Updated 6 months ago
• SMTG-Bham / galore
  Gaussian and Lorentzian smearing of simulated spectra
  ☆40Updated 6 months ago
• bjmorgan / py-sc-fermi
  py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…
  ☆28Updated 3 months ago
• JaGeo / LobsterPy
  Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…
  ☆87Updated 3 weeks ago
• tdep-developers / tdep
  The Temperature Dependent Effective Potentials (TDEP) code
  ☆79Updated last week
• aiidateam / aiida-cp2k
  The CP2K plugin for the AiiDA workflow and provenance engine.
  ☆22Updated 3 weeks ago