Alternatives and similar repositories for template

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

• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆65Updated 2 weeks ago
• uiocompcat / tmQM
  tmQM dataset files
  ☆61Updated 9 months ago
• jla-gardner / load-atoms
  ⚛ download and manipulate atomistic datasets
  ☆48Updated last month
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆55Updated 2 weeks ago
• lanl / Architector
  The architector python package - for 3D metal complex design. C22085
  ☆75Updated 3 weeks ago
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆28Updated last year
• vldgroup / graph-pes
  train and use graph-based ML models of potential energy surfaces
  ☆117Updated last week
• atomind-ai / mlip-arena
  🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …
  ☆84Updated this week
• faccts / opi
  ORCA Python Interface
  ☆105Updated 3 weeks ago
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆111Updated last week
• basf / mlipx
  Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…
  ☆96Updated 3 weeks ago
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆71Updated this week
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆56Updated 11 months ago
• qcscine / chemoton
  ☆54Updated 2 months ago
• RagnarB83 / ash
  ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…
  ☆97Updated last week
• SimonEnsemble / porous-material-AI-gym
  open data sets for machine learning pertaining to porous materials
  ☆27Updated 2 years ago
• scikit-learn-contrib / scikit-matter
  A collection of scikit-learn compatible utilities that implement methods born out of the materials science and chemistry communities
  ☆89Updated last week
• Fung-Lab / MatterTune
  A unified platform for fine-tuning atomistic foundation models in chemistry and materials science
  ☆70Updated 3 weeks ago
• lamalab-org / mofdscribe
  An ecosystem for digital reticular chemistry
  ☆52Updated last year
• selimsami / qforce
  ☆61Updated 5 months ago
• z-gong / openmm-velocityVerlet
  OpenMM plugin for simulating electrochemical systems
  ☆21Updated last year
• lab-cosmo / torch-pme
  Particle-mesh based calculations of long-range interactions in PyTorch
  ☆67Updated last week
• MDAnalysis / solvation-analysis
  A comprehensive tool for analyzing liquid solvation structure.
  ☆54Updated last month
• metatensor / metatomic
  Atomistic machine learning models you can use everywhere for everything
  ☆32Updated last week
• 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).
  ☆120Updated 4 months ago
• tjz21 / DFT_PIB_Code
  Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
  ☆78Updated last month
• qubekit / QUBEKit
  Quantum Mechanical Bespoke Force Field Derivation Toolkit
  ☆103Updated last year
• basf / autoadsorbate
  Chemical intuition for surface science in a package.
  ☆44Updated 3 weeks ago
• Andrew-S-Rosen / xtb_ase
  A fully featured ASE calculator for xTB
  ☆22Updated last year
• metatensor / metatrain
  Train, fine-tune, and manipulate machine learning models for atomistic systems
  ☆50Updated this week