Alternatives and similar repositories for yarp

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

• zhaoqy1996 / YARP
  ☆48Updated 3 years ago
• LopezGroup-ICIQ / care
  Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the evaluation of species a…
  ☆34Updated 2 weeks ago
• lipelopesoliveira / pyCOFBuilder
  A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…
  ☆56Updated last month
• lamalab-org / mofchecker
  Basic sanity checks for MOFs.
  ☆30Updated 2 years ago
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆53Updated this week
• danieleongari / CURATED-COFs
  Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs
  ☆39Updated last year
• orlandoacevedo / IL
  Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
  ☆67Updated last year
• ZimmermanGroup / molecularGSM
  code for single-ended and double-ended molecular GSM
  ☆62Updated last month
• cc-ats / mlp_tutorial
  ☆29Updated last year
• Chung-Research-Group / PACMAN-charge
  A fast and accurate model to estimate DFT quality partial atomic charges of periodic materials
  ☆22Updated last month
• grimme-lab / g-xtb
  Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).
  ☆101Updated last month
• tobacco-mofs / tobacco_3.0
  ☆60Updated 4 years ago
• uiocompcat / tmQM
  tmQM dataset files
  ☆54Updated 5 months ago
• qcscine / chemoton
  ☆51Updated last year
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆28Updated last year
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆43Updated 7 months ago
• grimme-lab / xtb4stda
  sTDA-xTB Hamiltonian for ground state
  ☆20Updated 3 years ago
• Yangxinsix / curator
  A flexible workflow for on-the-fly learning of interatomic potential models.
  ☆30Updated 2 months ago
• Sangwon91 / PORMAKE
  Python library for the construction of porous materials using topology and building blocks.
  ☆72Updated 3 months ago
• XinChenQC / MEPplot
  A GUI program for plotting Minimal energy path on potential energy surface.
  ☆38Updated 4 years ago
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆60Updated 3 weeks ago
• 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
• ZimmermanGroup / pyGSM
  Thermal and photochemical reaction path optimization and discovery
  ☆69Updated last year
• spgarcica / rNets
  rNets: A standalone package to visualize reaction networks
  ☆16Updated 10 months ago
• Andrew-S-Rosen / xtb_ase
  A fully featured ASE calculator for xTB
  ☆21Updated 10 months ago
• arcann-chem / arcann_training
  An automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials
  ☆20Updated 2 months ago
• 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
  ☆67Updated 2 weeks ago
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆102Updated 3 weeks ago
• snurr-group / mofid
  A system for rapid identification and analysis of metal-organic frameworks
  ☆59Updated 9 months ago