Alternatives and similar repositories for EnvironmentFinder:

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

• JoshuaSBrown / QC_Tools
  This small repository provides functionality for calculating the charge transfer integrals between two molecules.
  ☆31Updated last year
• LePingKYXK / Velocity-ACF
  Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).
  ☆22Updated last year
• velocirobbie / make-graphitics
  ☆42Updated 4 years ago
• smutao / PyVibMS
  A PyMOL plugin for visualizing vibrations in molecules and solids
  ☆41Updated 4 months ago
• Andrew-S-Rosen / mof_screen
  High-throughput DFT of MOFs using ASE/VASP
  ☆26Updated last year
• utf / pymlff
  A lightweight python package for reading and writing VASP ML_AB files
  ☆34Updated last year
• aiidaplugins / aiida-lammps
  LAMMPS plugin for AiiDA
  ☆25Updated this week
• tyst3273 / pynamic-structure-factor
  python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…
  ☆17Updated 3 months ago
• Iourarum / GOPY
  ☆26Updated 2 years ago
• dev-zero / cp2k-tools
  DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input
  ☆25Updated 5 years ago
• ulissigroup / vasp-interactive
  ☆64Updated last year
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆35Updated 2 weeks 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
• PabloPiaggi / Crystallization-of-Silicon
  Tutorial: Crystallization of silicon using enhanced sampling simulations
  ☆15Updated 7 months ago
• dskoda / quests
  Quick Uncertainty and Entropy via STructural Similarity
  ☆30Updated 3 weeks ago
• icomse / DFT_summer_2022
  Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop
  ☆13Updated last year
• autoatml / autoplex
  Code for automated fitting of machine learned interatomic potentials.
  ☆65Updated last week
• lyg-ucl / md2d
  MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics
  ☆21Updated last year
• MorrowChem / how-to-validate-potentials
  Some tutorial-style examples for validating machine-learned interatomic potentials
  ☆30Updated last year
• i-pi / tutorials-schools
  ☆16Updated 3 years ago
• ftherrien / p2ptrans
  An algorithm to match crystal structures atom-to-atom
  ☆52Updated last year
• lucydot / vesta_vectors
  A Python 3 script to visualise atomic displacement using the Vesta file format
  ☆16Updated 4 years ago
• atomisticnet / MLP-beginners-guide
  Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)
  ☆28Updated 3 years ago
• bjmorgan / kinisi
  A Python package for estimating diffusion properties from molecular dynamics simulations.
  ☆62Updated this week
• dspoel / IR-Spectra
  Code and examples to compute IR spectra from normal mode analysis
  ☆11Updated 2 years ago
• danieleongari / CURATED-COFs
  Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs
  ☆33Updated last year
• SMTG-Bham / easyunfold
  Band structure unfolding made easy!
  ☆45Updated 2 weeks ago
• GKieslich / crystIT
  Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…
  ☆14Updated last year
• zishengz / gocia
  Global Optimizer for Clusters, Interfaces, and Adsorbates
  ☆19Updated 2 months ago
• ICAMS / lammps-user-pace
  ☆28Updated 3 weeks ago