Alternatives and similar repositories for MDANSE:

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

• PabloPiaggi / EnvironmentFinder
  Tool for finding atomic environments in crystal structures
  ☆21Updated 7 months ago
• tyst3273 / pynamic-structure-factor
  python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…
  ☆17Updated 2 weeks ago
• LePingKYXK / Velocity-ACF
  Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).
  ☆22Updated last year
• lyg-ucl / md2d
  MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics
  ☆21Updated last year
• aiidaplugins / aiida-lammps
  LAMMPS plugin for AiiDA
  ☆25Updated this week
• MDIL-SNU / AMP2
  ☆20Updated 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…
  ☆17Updated 2 years ago
• Chenghao-Wu / SMolSAT
  SMolSAT.py: Soft-Matter Molecular Simulation Analysis Toolkit
  ☆13Updated last month
• ltalirz / asetk
  Toolkit using the Atomistic Simulation Environment (ASE)
  ☆19Updated 4 years ago
• pace-neutrons / Euphonic
  Euphonic is a Python package for efficient simulation of phonon bandstructures, density of states and inelastic neutron scattering intens…
  ☆31Updated this week
• SMTG-Bham / galore
  Gaussian and Lorentzian smearing of simulated spectra
  ☆38Updated 4 months ago
• JMSkelton / ModeMap
  A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.
  ☆41Updated 9 months ago
• hello-arun / tutorials
  Tutorials of codes such as VASP, Quantum Espresso and Lammps
  ☆12Updated last month
• i-pi / tutorials-schools
  ☆16Updated 3 years ago
• SMTG-Bham / easyunfold
  Band structure unfolding made easy!
  ☆45Updated this week
• DefAP / defap
  DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and …
  ☆20Updated 10 months ago
• BingqingCheng / Compute-absolute-Gibbs-free-energy
  This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …
  ☆17Updated 4 years ago
• Andrew-S-Rosen / mof_screen
  High-throughput DFT of MOFs using ASE/VASP
  ☆26Updated last year
• dev-zero / cp2k-tools
  DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input
  ☆25Updated 5 years ago
• kbsezginel / lammps-data-file
  [UNMAINTAINED] Lammps data file creation
  ☆25Updated 6 years ago
• flokno / tools.tdep
  ☆18Updated last month
• dgehringer / sqsgenerator
  A command line tool written in Python/C++ for finding optimized SQS structures
  ☆42Updated this week
• r2stanton / pyrovskite
  A software package for the high throughput construction, analysis, and featurization of two- and three-dimensional perovskite systems.
  ☆24Updated 5 months ago
• icomse / DFT_summer_2022
  Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop
  ☆13Updated last year
• ksyang2013 / aimsgb
  Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)
  ☆58Updated 11 months ago
• aiidateam / aiida-cp2k
  The CP2K plugin for the AiiDA workflow and provenance engine.
  ☆23Updated last week
• EfremBraun / calc-ir-spectra-from-lammps
  This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.
  ☆51Updated 6 years ago
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆35Updated this week
• sissaschool / sportran
  A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…
  ☆41Updated last month
• kdfong / transport-coefficients-MSD
  Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.
  ☆23Updated 3 years ago