UnderstandingMolecularSimulation / CaseStudies

Related projects: ⓘ

• tummfm / difftre
  Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting
  ☆29Updated 6 months ago
• CSIprinceton / workshop-july-2022
  Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
  ☆48Updated 2 years ago
• GiovanniBussi / simplemd
  A simple Lennard-Jones molecular dynamics software
  ☆24Updated 2 months ago
• GOMC-WSU / py-MCMD
  This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles
  ☆32Updated last month
• tjz21 / DFT_PIB_Code
  Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
  ☆54Updated 2 months ago
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆29Updated 3 months ago
• peterbjorgensen / DeepDFT
  Official implementation of DeepDFT model
  ☆56Updated last year
• jhenin / Methods-for-enhanced-sampling-and-free-energy-calculations
  Enhanced sampling methods for molecular dynamics simulations
  ☆34Updated last year
• robashaw / basisopt
  Basis set optimization library for quantum chemistry
  ☆32Updated 9 months ago
• imagdau / Tutorials
  Collection of Tutorials on Machine Learning Interatomic Potentials
  ☆11Updated last month
• apallath / WHAM
  Python package to construct free energy profiles from biased molecular simulation data using both log-likelihood maximization and self-co…
  ☆12Updated 2 months ago
• cgrambow / ard_gsm
  Automated reaction discovery and dataset generation with the growing string method
  ☆16Updated 4 years ago
• rinikerlab / EquivariantMultipoleGNN
  Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.
  ☆28Updated 2 years ago
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆23Updated 8 months ago
• jla-gardner / load-atoms
  ⚛ download and manipulate atomistic datasets
  ☆38Updated this week
• tummfm / Fused-EXP-DFT-MLP
  ☆11Updated 6 months ago
• shivupa / QMMM_study_group
  QM/MM Study Group
  ☆13Updated 5 years ago
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆43Updated last week
• SimonEnsemble / porous-material-AI-gym
  open data sets for machine learning pertaining to porous materials
  ☆23Updated 9 months ago
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆19Updated 5 months ago
• qcscine / chemoton
  ☆38Updated 3 weeks ago
• andysim / helpme
  helPME: an efficient library for particle mesh Ewald
  ☆27Updated 2 years ago
• muhrin / milad
  Moment Invariants Local Atomic Descriptor
  ☆30Updated last month
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆48Updated this week
• noid-group / BOCS
  Bottom-up Open-source Coarse-graining Software
  ☆15Updated last month
• cagrikymk / JAX-ReaxFF
  JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields
  ☆56Updated 2 months ago
• nec-research / alebrew
  Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".
  ☆9Updated 6 months ago
• torchmd / torchmd-cg
  Example to fit parameters and run CG simulations using TorchMD and Schnet
  ☆42Updated 2 years ago
• sirmarcel / cmlkit
  tools for machine learning in condensed matter physics and quantum chemistry
  ☆34Updated 2 years ago
• z-gong / openmm-velocityVerlet
  OpenMM plugin for simulating electrochemical systems
  ☆14Updated 2 years ago