Alternatives and similar repositories for smtms:

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

• dralgroup / MLinQCbook22
  ☆25Updated 2 years ago
• kthpanor / echem
  eChem: Jupyter book on theoretical chemistry
  ☆96Updated this week
• tjz21 / DFT_PIB_Code
  Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
  ☆66Updated 2 months ago
• CSIprinceton / workshop-july-2022
  Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
  ☆50Updated 2 years ago
• i-pi / pimd-mooc
  Interactive tutorials for the PIMD Massive Open Online Course
  ☆22Updated last year
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆42Updated this week
• BingqingCheng / ML-in-chemistry-101
  The course materials for "Machine Learning in Chemistry 101"
  ☆74Updated 4 years ago
• wehs7661 / boltzmann_generators
  A repository for the final project implementing/applying Boltzmann generators for Computational Statistical Physics (PHYS 7810) at CU Bou…
  ☆21Updated 2 years ago
• cagrikymk / JAX-ReaxFF
  JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields
  ☆58Updated 4 months ago
• jla-gardner / load-atoms
  ⚛ download and manipulate atomistic datasets
  ☆39Updated 2 months ago
• UnderstandingMolecularSimulation / CaseStudies
  ☆23Updated last year
• cmelab / GIXStapose
  An interactive structure viewer alongside its simulated diffraction pattern
  ☆18Updated 2 weeks ago
• selimsami / qforce
  ☆57Updated 3 months ago
• zhangylch / FIREANN
  add the influence of external field to REANN model
  ☆23Updated 5 months ago
• dralgroup / mlatom
  AI-enhanced computational chemistry
  ☆77Updated 2 months ago
• lammpstutorials / lammpstutorials-inputs
  LAMMPS input from lammpstutorials.github.io
  ☆32Updated 4 months ago
• luigibonati / data-driven-CVs
  Supporting material for the paper "Data driven collective variables for enhanced sampling"
  ☆16Updated 8 months ago
• jhenin / Methods-for-enhanced-sampling-and-free-energy-calculations
  Enhanced sampling methods for molecular dynamics simulations
  ☆36Updated 2 years ago
• fevangelista / Course-QuantumChemistryLab
  Course material for an undergraduate quantum chemistry lab class
  ☆48Updated 5 months ago
• tummfm / difftre
  Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting
  ☆31Updated 11 months ago
• lanl / ALF
  A framework for performing active learning for training machine-learned interatomic potentials.
  ☆32Updated 3 months ago
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆25Updated last year
• paesanilab / MBX
  MBX is an energy and force calculator for data-driven many-body simulations.
  ☆35Updated 5 months ago
• ceriottm / ale-notebooks
  Jupyter notebook for an introduction to atomic-scale machine learning class
  ☆13Updated last year
• andreagrisafi / SALTED
  Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)
  ☆31Updated last week
• BingqingCheng / ab-initio-thermodynamics-of-water
  “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…
  ☆26Updated 4 years ago
• jkitchin / dft-book-espresso
  New version of dft-book for Quantum Espresso
  ☆44Updated 4 years ago
• SSAGESLabs / PySAGES
  Python Suite for Advanced General Ensemble Simulations
  ☆76Updated this week
• ACEsuit / mace-mp
  MACE-MP models
  ☆72Updated last month
• MDAnalysis / WorkshopPrace2021
  Materials for the 2021 PRACE Workshop @ SurfSARA
  ☆31Updated 3 years ago