Alternatives and similar repositories for PACMAN-charge

Users that are interested in PACMAN-charge are comparing it to the libraries listed below

• uowoolab / MOSAEC-DB
  Compilation of code employed in the construction and analysis of the MOSAEC database.
  ☆16Updated 11 months ago
• lsmo-epfl / zeopp-lsmo
  zeo++ fork of the LSMO
  ☆23Updated 3 years ago
• haoyuanchen / RASPA-tools
  A collection of tools I created related to the molecular simulations package RASPA.
  ☆12Updated 2 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
• lipelopesoliveira / ForceFields
  A repository to hold forcefields for molecular mechanics calculations with RASPA
  ☆16Updated 10 months ago
• lamalab-org / mofchecker
  Basic sanity checks for MOFs.
  ☆35Updated 2 years ago
• danieleongari / CURATED-COFs
  Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs
  ☆45Updated 2 years ago
• lsmo-epfl / aiida-raspa
  The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net
  ☆13Updated 2 years ago
• uowoolab / MEPO-ML
  A graph attention network based model for predicting atomic partial charges in metal-organic frameworks.
  ☆13Updated 5 months 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
• 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
• LopezGroup-ICIQ / care
  Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the evaluation of species a…
  ☆41Updated last month
• bartoszmazurwro / RASPA2_GC-TMMC
  Modification of RASPA2 code for GC-TMMC simulations
  ☆12Updated last year
• danieleongari / EQeq
  Charge equilibration method for crystal structures
  ☆16Updated 3 years ago
• hspark1212 / DAC-SIM
  A molecular simulation package integrating MLFFs in MOFs for DAC
  ☆40Updated 3 months ago
• nomad-coe / pyzeo
  Python interface for the zeo++ package
  ☆16Updated 5 months ago
• Sangwon91 / PORMAKE
  Python library for the construction of porous materials using topology and building blocks.
  ☆82Updated 8 months ago
• BingqingCheng / LES-BEC
  ☆17Updated 3 months ago
• maurergroup / MACE-H
  Graph neural network prediction of electronic Hamiltonians in atomic orbital representation with many body messages
  ☆27Updated 3 months ago
• SeyedMohamadMoosavi / tools-cp-porousmat
  Heat capacity predictor for porous materials
  ☆13Updated last year
• lalaheihaihei / catalyticLAM
  Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model
  ☆50Updated 3 months ago
• Au-4 / mofchecker_2.0
  Licensed under Academic Non-Commercial Share-Alike License
  ☆17Updated 5 months ago
• Shen-Group / E2GNN
  ☆24Updated last year
• icomse / DFT_summer_2022
  Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop
  ☆14Updated 2 years ago
• Chung-Research-Group / CoRE-MOF-Tools
  A workflow to create computation-ready metal-organic framework database.
  ☆31Updated 3 months ago
• Yangxinsix / curator
  A flexible workflow for on-the-fly learning of interatomic potential models.
  ☆31Updated last week
• tobacco-mofs / tobacco_3.0
  ☆69Updated 4 years ago
• zishengz / gocia
  Global Optimizer for Clusters, Interfaces, and Adsorbates
  ☆44Updated 2 weeks ago
• Chung-Research-Group / AIM
  AIM (Adsorption Integrated Modules) is a collection of MATLAB based GUI modules for adsorption isotherm based fixed bed process modelling
  ☆16Updated 2 months ago
• emmhald / open_metal_detector
  ☆32Updated 6 months ago