Alternatives and similar repositories for smtms:

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

• tjz21 / DFT_PIB_Code
  Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
  ☆66Updated 3 months ago
• 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
• CSIprinceton / workshop-july-2022
  Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
  ☆50Updated 2 years ago
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆43Updated this week
• dralgroup / MLinQCbook22
  ☆25Updated 2 years ago
• tummfm / difftre
  Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting
  ☆31Updated last year
• paesanilab / MBX
  MBX is an energy and force calculator for data-driven many-body simulations.
  ☆36Updated 5 months ago
• zhangylch / FIREANN
  add the influence of external field to REANN model
  ☆23Updated 5 months ago
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆47Updated 3 weeks ago
• lanl / NEXMD
  ☆28Updated last year
• robashaw / basisopt
  Basis set optimization library for quantum chemistry
  ☆34Updated last year
• fevangelista / Course-QuantumChemistryLab
  Course material for an undergraduate quantum chemistry lab class
  ☆49Updated 6 months ago
• kthpanor / echem
  eChem: Jupyter book on theoretical chemistry
  ☆97Updated last week
• i-pi / pimd-mooc
  Interactive tutorials for the PIMD Massive Open Online Course
  ☆22Updated last year
• shivupa / QMMM_study_group
  QM/MM Study Group
  ☆14Updated 6 years ago
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆26Updated last year
• BingqingCheng / ML-in-chemistry-101
  The course materials for "Machine Learning in Chemistry 101"
  ☆74Updated 4 years ago
• dralgroup / mlatom
  AI-enhanced computational chemistry
  ☆77Updated 2 months ago
• lammpstutorials / lammpstutorials-inputs
  LAMMPS input from lammpstutorials.github.io
  ☆34Updated 5 months ago
• cagrikymk / JAX-ReaxFF
  JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields
  ☆61Updated 5 months ago
• egtai / MD_LJP
  An elementary MD simulation program written in python
  ☆24Updated 3 years ago
• lab-cosmo / librascal
  A scalable and versatile library to generate representations for atomic-scale learning
  ☆80Updated last year
• whitead / symd
  N-Dimensional MD engine with symmetry group constraints written in C
  ☆47Updated 7 months ago
• sirmarcel / cmlkit
  tools for machine learning in condensed matter physics and quantum chemistry
  ☆34Updated 2 years ago
• lab-cosmo / torch-pme
  Particle-mesh based calculations of long-range interactions in PyTorch
  ☆34Updated this week
• Allen-Tildesley / data
  Data files which may be used to test examples accompanying the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. T…
  ☆15Updated 7 years ago
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆84Updated this week
• simongravelle / nmrformd
  NMRforMD is a python script for the calculation of NMR relaxation time T1 and T2 from molecular dynamics trajectory file.
  ☆23Updated 3 months ago
• bjmorgan / kinisi
  A Python package for estimating diffusion properties from molecular dynamics simulations.
  ☆63Updated this week
• cmelab / GIXStapose
  An interactive structure viewer alongside its simulated diffraction pattern
  ☆18Updated last week