Alternatives and similar repositories for EnvironmentFinder:

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

• MorrowChem / how-to-validate-potentials
  Some tutorial-style examples for validating machine-learned interatomic potentials
  ☆34Updated last year
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆37Updated this week
• utf / pymlff
  A lightweight python package for reading and writing VASP ML_AB files
  ☆36Updated 2 months ago
• velocirobbie / make-graphitics
  ☆43Updated 4 years ago
• PabloPiaggi / Crystallization-of-Silicon
  Tutorial: Crystallization of silicon using enhanced sampling simulations
  ☆18Updated 11 months ago
• aiidaplugins / aiida-lammps
  LAMMPS plugin for AiiDA
  ☆24Updated last week
• dskoda / quests
  Quick Uncertainty and Entropy via STructural Similarity
  ☆39Updated last week
• BingqingCheng / Compute-absolute-Gibbs-free-energy
  This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …
  ☆18Updated 4 years ago
• MarsalekGroup / aml
  A... M... L...
  ☆47Updated 3 years ago
• smutao / PyVibMS
  A PyMOL plugin for visualizing vibrations in molecules and solids
  ☆42Updated 7 months ago
• icomse / DFT_summer_2022
  Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop
  ☆13Updated last year
• ulissigroup / vasp-interactive
  ☆67Updated 2 years ago
• MDIL-SNU / SIMPLE-NN
  SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)
  ☆47Updated 3 years ago
• stfc / aiida-mlip
  machine learning interatomic potentials aiida plugin
  ☆9Updated 3 weeks ago
• vossjo / libbeef
  Library for Bayesian error estimation functionals for use in density functional theory codes
  ☆24Updated 2 years ago
• ftherrien / p2ptrans
  An algorithm to match crystal structures atom-to-atom
  ☆52Updated 2 years ago
• i-pi / tutorials-schools
  ☆16Updated 3 years ago
• zishengz / gocia
  Global Optimizer for Clusters, Interfaces, and Adsorbates
  ☆25Updated last month
• tyst3273 / pynamic-structure-factor
  python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…
  ☆18Updated 3 months ago
• LePingKYXK / Velocity-ACF
  Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).
  ☆26Updated last year
• JoshuaSBrown / QC_Tools
  This small repository provides functionality for calculating the charge transfer integrals between two molecules.
  ☆31Updated 2 years ago
• andreagrisafi / SALTED
  Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)
  ☆36Updated last week
• dspoel / IR-Spectra
  Code and examples to compute IR spectra from normal mode analysis
  ☆13Updated 2 years ago
• chkunkel / projection_viewer
  An interactive viewer
  ☆14Updated 4 years ago
• lammpstutorials / lammpstutorials-article
  LAMMPS tutorials for both beginners and advanced users: the article
  ☆21Updated 3 weeks ago
• lyg-ucl / md2d
  MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics
  ☆21Updated 2 years ago
• 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
• SMTG-Bham / easyunfold
  Band structure unfolding made easy!
  ☆53Updated last week
• MaterSim / CMS
  Some ongoing projects in Zhu's group
  ☆28Updated last year
• dgehringer / sqsgenerator
  A command line tool written in Python/C++ for finding optimized SQS structures
  ☆46Updated last week