Alternatives and similar repositories for mpn_charges

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

• danieleongari / EQeq
  Charge equilibration method for crystal structures
  ☆15Updated 3 years ago
• WilmerLab / mofun
  ☆25Updated 2 years ago
• lcmd-epfl / cell2mol
  Encoding chemistry to interpret crystallographic data
  ☆27Updated this week
• ulissigroup / wherewulff
  WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions
  ☆32Updated last year
• 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
• lamalab-org / mofchecker
  Basic sanity checks for MOFs.
  ☆35Updated 2 years ago
• globus-labs / mof-generation-at-scale
  Create new MOFs by combining generative AI and simulation on HPC
  ☆25Updated 3 months ago
• hspark1212 / DAC-SIM
  A molecular simulation package integrating MLFFs in MOFs for DAC
  ☆41Updated 2 months ago
• lsmo-epfl / aiida-lsmo
  AiiDA workflows for the LSMO laboratory at EPFL
  ☆10Updated 2 years ago
• Atomic-Samplers / quansino
  `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms
  ☆29Updated last week
• tobacco-mofs / tobacco_1.0
  ☆19Updated 8 years ago
• peteboyd / tobascco
  ☆17Updated 2 years ago
• WMD-group / ElementEmbeddings
  Python package to interact with high-dimensional representations of the chemical elements
  ☆47Updated 2 weeks ago
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆63Updated last month
• atomisticnet / MLP-beginners-guide
  Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)
  ☆29Updated 4 years 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
• uiocompcat / HyDGL
  Python parser for generating descriptive graphs from Natural Bond Orbital data ready for use in Graph Neural Networks.
  ☆12Updated 8 months ago
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆28Updated last year
• lsmo-epfl / zeopp-lsmo
  zeo++ fork of the LSMO
  ☆21Updated 3 years ago
• MDIL-SNU / SPINNER
  SPINNER (Structure Prediction of Inorganic crystals using Neural Network potentials with Evolutionary and Random searches)
  ☆15Updated last year
• bafgreat / mofstructure
  A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…
  ☆23Updated 9 months ago
• Materials-Consortia / optimade-tutorial-exercises
  Tutorial exercises for the OPTIMADE API
  ☆17Updated 2 years ago
• uowoolab / MOSAEC-DB
  Compilation of code employed in the construction and analysis of the MOSAEC database.
  ☆14Updated 11 months ago
• danieleongari / CURATED-COFs
  Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs
  ☆44Updated 2 years ago
• dsvatunek / autoDIAS
  autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis
  ☆19Updated 4 years ago
• TRI-AMDD / piro
  Software for evaluating pareto-optimal synthesis pathways
  ☆24Updated last year
• Au-4 / mofchecker_2.0
  Licensed under Academic Non-Commercial Share-Alike License
  ☆17Updated 4 months ago
• lamalab-org / mofdscribe
  An ecosystem for digital reticular chemistry
  ☆52Updated last year
• LopezGroup-ICIQ / amuse
  Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions
  ☆22Updated last year
• Andrew-S-Rosen / mof_screen
  High-throughput DFT of MOFs using ASE/VASP
  ☆29Updated 2 years ago