Alternatives and similar repositories for zeoplusplus

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

• danieleongari / EQeq
  Charge equilibration method for crystal structures
  ☆13Updated 2 years ago
• snurr-group / pacmof
  PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic …
  ☆17Updated last year
• tobacco-mofs / tobacco_1.0
  ☆17Updated 7 years ago
• SimonEnsemble / porous-material-AI-gym
  open data sets for machine learning pertaining to porous materials
  ☆27Updated last year
• SimonEnsemble / mpn_charges
  predicting charges on MOF atoms via a message passing MOFs
  ☆24Updated 4 years ago
• lipelopesoliveira / pyCOFBuilder
  A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…
  ☆54Updated last month
• atomisticnet / MLP-beginners-guide
  Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)
  ☆28Updated 4 years ago
• lsmo-epfl / aiida-raspa
  The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net
  ☆11Updated last year
• mtap-research / PACMAN-charge
  ☆21Updated 2 months ago
• hspark1212 / DAC-SIM
  A molecular simulation package integrating MLFFs in MOFs for DAC
  ☆31Updated 2 months ago
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆27Updated last year
• danieleongari / CURATED-COFs
  Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs
  ☆38Updated last year
• Tsotsalas-Group / MOF_Literature_Extraction
  ☆30Updated 3 years ago
• lcmd-epfl / cell2mol
  ☆26Updated 2 weeks ago
• sparks-baird / xtal2png
  Encode/decode a crystal structure to/from a grayscale PNG image for direct use with image-based machine learning models such as Palette.
  ☆37Updated last year
• Ramprasad-Group / PSP
  PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
  ☆35Updated 11 months ago
• tobacco-mofs / tobacco_3.0
  ☆54Updated 4 years ago
• CSIprinceton / workshop-july-2022
  Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
  ☆52Updated 2 years ago
• WilmerLab / mofun
  ☆22Updated 2 years ago
• LePingKYXK / Velocity-ACF
  Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).
  ☆26Updated 2 years ago
• bafgreat / mofstructure
  A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…
  ☆19Updated 2 months ago
• lrcfmd / ChemDASH
  Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments
  ☆22Updated 2 years ago
• lamalab-org / mofdscribe
  An ecosystem for digital reticular chemistry
  ☆48Updated 9 months ago
• iRASPA / RUPTURA
  ☆34Updated 5 months ago
• TRI-AMDD / piro
  Software for evaluating pareto-optimal synthesis pathways
  ☆25Updated last year
• zhenpengyao / Supramolecular_VAE
  ☆32Updated 4 years ago
• mtap-research / CoRE-MOF-Tools
  ☆19Updated last week
• chimie-paristech-CTM / TS-tools
  This is the repository corresponding to the TS-tools project.
  ☆23Updated 2 months ago
• kaist-amsg / Synthesizability-PU-CGCNN
  ☆31Updated 3 years ago
• BingqingCheng / ab-initio-thermodynamics-of-water
  “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…
  ☆27Updated 5 years ago