Alternatives and similar repositories for mofdscribe

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

• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆28Updated 2 years ago
• WilmerLab / mofun
  ☆25Updated 2 years ago
• WMD-group / ElementEmbeddings
  Python package to interact with high-dimensional representations of the chemical elements
  ☆49Updated 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.
  ☆38Updated 2 years ago
• TRI-AMDD / piro
  Software for evaluating pareto-optimal synthesis pathways
  ☆24Updated last year
• lamalab-org / mofchecker
  Basic sanity checks for MOFs.
  ☆35Updated 2 years ago
• lanl / Architector
  The architector python package - for 3D metal complex design. C22085
  ☆80Updated 2 weeks ago
• atomind-ai / mlip-arena
  🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …
  ☆89Updated 2 weeks ago
• SimonEnsemble / porous-material-AI-gym
  open data sets for machine learning pertaining to porous materials
  ☆27Updated 2 years ago
• basf / mlipx
  Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…
  ☆96Updated 2 weeks ago
• ulissigroup / wherewulff
  WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions
  ☆32Updated last year
• kjappelbaum / moffragmentor
  Split a MOF into its building blocks.
  ☆25Updated 3 years ago
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆63Updated last week
• bafgreat / mofstructure
  A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…
  ☆23Updated last week
• hspark1212 / MOFreinforce
  A Reinforcement Framework for Inverse Design of MOFs
  ☆34Updated last year
• tobacco-mofs / tobacco_1.0
  ☆19Updated 8 years ago
• danieleongari / EQeq
  Charge equilibration method for crystal structures
  ☆17Updated 3 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…
  ☆20Updated last year
• muhrin / milad
  Moment Invariants Local Atomic Descriptor
  ☆34Updated last year
• Andrew-S-Rosen / xtb_ase
  A fully featured ASE calculator for xTB
  ☆24Updated last year
• jschrier / SynthGPT
  Code and Data for "Large Language Models for Inorganic Synthesis Prediction"
  ☆33Updated last year
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆58Updated 3 weeks ago
• basf / autoadsorbate
  Chemical intuition for surface science in a package.
  ☆46Updated last week
• richardjgowers / zeoplusplus
  Mirror of http://zeoplusplus.org/
  ☆13Updated 7 years ago
• lipelopesoliveira / pyCOFBuilder
  A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…
  ☆61Updated 4 months ago
• lrcfmd / ICSDClient
  A python library for accessing the ICSD API Client. Under no affiliation with Fitz-Karlsruhe, please see https://icsd.fiz-karlsruhe.de/in…
  ☆21Updated last year
• snurr-group / mofid
  A system for rapid identification and analysis of metal-organic frameworks
  ☆69Updated 2 months ago
• jla-gardner / load-atoms
  ⚛ download and manipulate atomistic datasets
  ☆48Updated 2 months ago
• molmd / mispr
  A software for automating materials science computations
  ☆33Updated 3 months ago
• TRI-AMDD / htp_md
  Shared repo for trajectory analysis and infrastructure development
  ☆23Updated last year