Alternatives and similar repositories for care

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

• autoatml / autoplex
  Code for automated fitting of machine learned interatomic potentials.
  ☆81Updated this week
• WMD-group / ElementEmbeddings
  Python package to interact with high-dimensional representations of the chemical elements
  ☆43Updated this week
• Savoie-Research-Group / yarp
  Object-oriented refactoring of the YARP package
  ☆15Updated 3 weeks ago
• lalaheihaihei / catalyticLAM
  Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model
  ☆37Updated 3 weeks ago
• ulissigroup / vasp-interactive
  ☆67Updated 2 years ago
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆55Updated last year
• ulissigroup / wherewulff
  WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions
  ☆32Updated last year
• lipelopesoliveira / pyCOFBuilder
  A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…
  ☆54Updated last month
• iRASPA / RASPA3
  This software is a general purpose classical simulation package. Online documentation available at:
  ☆64Updated this week
• lamalab-org / mofchecker
  Basic sanity checks for MOFs.
  ☆29Updated 2 years ago
• zhaoqy1996 / YARP
  ☆46Updated 2 years ago
• basf / autoadsorbate
  Chemical intuition for surface science in a package.
  ☆36Updated this week
• nigalanakis / Crystal_Math
  Algorithms to analyze and predict molecular structures
  ☆19Updated 9 months ago
• zishengz / gocia
  Global Optimizer for Clusters, Interfaces, and Adsorbates
  ☆28Updated 3 months ago
• learningmatter-mit / surface-sampling
  MCMC-based algorithm for sampling surface reconstructions
  ☆33Updated 2 months ago
• zadorlab / PESViewer
  Depiction of Potential Energy Surfaces
  ☆15Updated 8 months ago
• hspark1212 / DAC-SIM
  A molecular simulation package integrating MLFFs in MOFs for DAC
  ☆32Updated 2 months 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
• sbanik2 / CEGANN
  Crystal Edge Graph Attention Neural Network
  ☆22Updated last year
• LopezGroup-ICIQ / amuse
  Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions
  ☆22Updated 7 months ago
• danieleongari / CURATED-COFs
  Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs
  ☆38Updated last year
• deepmaterials / slmat
  SLMat: ServerLess Materials Design Toolkit, Preprint: https://doi.org/10.26434/chemrxiv-2024-fqq27
  ☆20Updated last month
• TRI-AMDD / piro
  Software for evaluating pareto-optimal synthesis pathways
  ☆25Updated last year
• spgarcica / rNets
  rNets: A standalone package to visualize reaction networks
  ☆16Updated 8 months ago
• QuantumMisaka / ATST-Tools
  Advanced ASE Transition State Tools for ABACUS and Deep-Potential
  ☆32Updated 3 months ago
• Yangxinsix / curator
  A flexible workflow for on-the-fly learning of interatomic potential models.
  ☆29Updated this week
• arcann-chem / arcann_training
  An automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials
  ☆16Updated this week
• ICAMS / grace-tensorpotential
  GRACE models and gracemaker (as implemented in TensorPotential package)
  ☆61Updated this week
• jla-gardner / graph-pes
  train and use graph-based ML models of potential energy surfaces
  ☆97Updated this week
• MorrowChem / RingsStatisticsMatter.jl
  Julia implementation of algorithm for counting primitive rings in an atomistic structure. Useful for materials simulations
  ☆12Updated last year