Alternatives and similar repositories for VMOF:

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

• WMD-group / Crystal_structures
  A collection of crystal structures from first-principles simulations
  ☆31Updated 4 years ago
• Andrew-S-Rosen / mof_screen
  High-throughput DFT of MOFs using ASE/VASP
  ☆27Updated last year
• WMD-group / kgrid
  Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations
  ☆23Updated 2 years ago
• smutao / PyVibMS
  A PyMOL plugin for visualizing vibrations in molecules and solids
  ☆42Updated 5 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…
  ☆18Updated last month
• LePingKYXK / Velocity-ACF
  Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).
  ☆25Updated last year
• utf / pymlff
  A lightweight python package for reading and writing VASP ML_AB files
  ☆35Updated last month
• WMD-group / SMACT_workflows
  Computational experiments using SMACT for materials design
  ☆11Updated 4 years ago
• ulissigroup / vasp-interactive
  ☆66Updated last year
• tobacco-mofs / tobacco_1.0
  ☆16Updated 7 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…
  ☆18Updated 2 years ago
• aiidaplugins / aiida-lammps
  LAMMPS plugin for AiiDA
  ☆25Updated this week
• PabloPiaggi / EnvironmentFinder
  Tool for finding atomic environments in crystal structures
  ☆21Updated 8 months ago
• WMD-group / ASE-Tutorials
  Examples of using the Atomic Simulation Environment
  ☆33Updated 9 years ago
• bio-phys / DiffusionGLS
  Estimate the self-diffusion coefficient of a trajectory with a Generalized Least Squares (GLS) optimization procedure.
  ☆13Updated 2 years ago
• danieleongari / EQeq
  Charge equilibration method for crystal structures
  ☆11Updated 2 years 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
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆36Updated this week
• icomse / DFT_summer_2022
  Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop
  ☆13Updated last year
• zishengz / gocia
  Global Optimizer for Clusters, Interfaces, and Adsorbates
  ☆23Updated last 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 last year
• iRASPA / RUPTURA
  ☆31Updated 2 months ago
• lammpstutorials / lammpstutorials-article
  LAMMPS tutorials for both beginners and advanced users: the article
  ☆18Updated last week
• WMD-group / Phonons
  A collection of structures, force constants and phonon data obtained from first-principles calculations
  ☆40Updated 4 years ago
• mtap-research / CoRE-MOF-Tools
  ☆15Updated this week
• SimonEnsemble / mpn_charges
  predicting charges on MOF atoms via a message passing MOFs
  ☆23Updated 4 years ago
• MDIL-SNU / AMP2
  ☆20Updated last year
• kmu / cif2cell
  cif2cell compatible with Python 3+
  ☆11Updated 2 years ago
• MorrowChem / how-to-validate-potentials
  Some tutorial-style examples for validating machine-learned interatomic potentials
  ☆32Updated last year
• tbmalt / tbmalt
  Tight Binding Machine Learning Toolkit
  ☆37Updated last week