Alternatives and similar repositories for mofdscribe

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

• WilmerLab / mofun
  ☆23Updated 2 years ago
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆28Updated last year
• lamalab-org / mofchecker
  Basic sanity checks for MOFs.
  ☆30Updated 2 years ago
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆58Updated last month
• SimonEnsemble / porous-material-AI-gym
  open data sets for machine learning pertaining to porous materials
  ☆27Updated last year
• WMD-group / ElementEmbeddings
  Python package to interact with high-dimensional representations of the chemical elements
  ☆44Updated last week
• lanl / Architector
  The architector python package - for 3D metal complex design. C22085
  ☆68Updated last month
• 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 2 years ago
• atomind-ai / mlip-arena
  Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://openreview.net/foru…
  ☆68Updated 2 weeks ago
• ulissigroup / wherewulff
  WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions
  ☆32Updated last year
• tobacco-mofs / tobacco_1.0
  ☆18Updated 8 years ago
• danieleongari / EQeq
  Charge equilibration method for crystal structures
  ☆14Updated 2 years ago
• basf / mlipx
  Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…
  ☆95Updated last month
• TRI-AMDD / piro
  Software for evaluating pareto-optimal synthesis pathways
  ☆25Updated last year
• muhrin / milad
  Moment Invariants Local Atomic Descriptor
  ☆33Updated last year
• zincware / ZnDraw
  Display and Edit Molecules (https://zndraw.icp.uni-stuttgart.de)
  ☆46Updated last week
• bafgreat / mofstructure
  A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…
  ☆22Updated 6 months ago
• zincware / rdkit2ase
  Create atomistic structures with ASE, rdkit and packmol
  ☆15Updated last week
• molmd / mispr
  A software for automating materials science computations
  ☆33Updated last week
• lipelopesoliveira / pyCOFBuilder
  A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…
  ☆57Updated this week
• kjappelbaum / moffragmentor
  Split a MOF into its building blocks.
  ☆23Updated 2 years ago
• atomisticnet / MLP-beginners-guide
  Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)
  ☆28Updated 4 years ago
• SimonEnsemble / PoreMatMod.jl
  a find-and-replace tool for crystal structure models. implements (i) subgraph matching and (ii) point set alignment to search a parent cr…
  ☆18Updated last year
• learningmatter-mit / alchemical-mlip
  Alchemical machine learning interatomic potentials
  ☆32Updated 10 months ago
• jschrier / SynthGPT
  Code and Data for "Large Language Models for Inorganic Synthesis Prediction"
  ☆31Updated last year
• snurr-group / mofid
  A system for rapid identification and analysis of metal-organic frameworks
  ☆59Updated 10 months ago
• CSIprinceton / workshop-july-2022
  Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
  ☆53Updated 3 years ago
• danieleongari / CURATED-COFs
  Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs
  ☆40Updated last year
• kinisi-dev / kinisi
  A Python package for estimating diffusion properties from molecular dynamics simulations.
  ☆73Updated last week
• dskoda / quests
  Quick Uncertainty and Entropy via STructural Similarity
  ☆49Updated this week