Alternatives and similar repositories for rdkit2ase

Users that are interested in rdkit2ase are comparing it to the libraries listed below

• Andrew-S-Rosen / xtb_ase
  A fully featured ASE calculator for xTB
  ☆21Updated 11 months ago
• Atomic-Samplers / quansino
  `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms
  ☆28Updated this week
• lanl / Architector
  The architector python package - for 3D metal complex design. C22085
  ☆68Updated last month
• hspark1212 / DAC-SIM
  A molecular simulation package integrating MLFFs in MOFs for DAC
  ☆36Updated last month
• WilmerLab / mofun
  ☆23Updated 2 years ago
• WMD-group / ElementEmbeddings
  Python package to interact with high-dimensional representations of the chemical elements
  ☆44Updated last week
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆58Updated last month
• 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
• lamalab-org / mofdscribe
  An ecosystem for digital reticular chemistry
  ☆50Updated last year
• atomisticnet / MLP-beginners-guide
  Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)
  ☆28Updated 4 years ago
• basf / autoadsorbate
  Chemical intuition for surface science in a package.
  ☆39Updated last week
• jla-gardner / load-atoms
  ⚛ download and manipulate atomistic datasets
  ☆47Updated 9 months ago
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆28Updated last year
• basf / mlipx
  Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…
  ☆95Updated last month
• learningmatter-mit / alchemical-mlip
  Alchemical machine learning interatomic potentials
  ☆32Updated 10 months ago
• kevinshen56714 / emc-pypi
  Python interface for Enhanced Monte Carlo (EMC)
  ☆21Updated last month
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆40Updated this week
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆54Updated 2 weeks ago
• ulissigroup / wherewulff
  WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions
  ☆32Updated last year
• Yangxinsix / curator
  A flexible workflow for on-the-fly learning of interatomic potential models.
  ☆30Updated this week
• ulissigroup / charge-density-models
  ☆15Updated last year
• LopezGroup-ICIQ / care
  Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the evaluation of species a…
  ☆34Updated this week
• spgarcica / rNets
  rNets: A standalone package to visualize reaction networks
  ☆15Updated 11 months ago
• zadorlab / PESViewer
  Depiction of Potential Energy Surfaces
  ☆17Updated 11 months ago
• ChengUCB / les
  ☆26Updated last month
• dogusariturk / PhaseForge
  PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…
  ☆46Updated 3 weeks ago
• 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
• lamalab-org / mofchecker
  Basic sanity checks for MOFs.
  ☆30Updated 2 years ago
• Fung-Lab / MatterTune
  A unified platform for fine-tuning atomistic foundation models in chemistry and materials science
  ☆60Updated last week
• Savoie-Research-Group / yarp
  Object-oriented refactoring of the YARP package
  ☆19Updated 2 weeks ago