zhangylch / FIREANN

Related projects: ⓘ

• zhangylch / REANN
  ☆52Updated 4 months ago
• BingqingCheng / cace
  ☆39Updated 3 weeks ago
• hsulab / GDPy
  Generating Deep Potential with Python
  ☆56Updated last week
• CSIprinceton / workshop-july-2022
  Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
  ☆48Updated 2 years ago
• MDIL-SNU / G-metaD
  Metadynamics code on the G-space.
  ☆13Updated 2 years ago
• andreagrisafi / SALTED
  Symmetry-Adapted Learning of Three-dimensional Electron Densities
  ☆30Updated this week
• zhangylch / EANN
  ☆16Updated 2 years ago
• ulissigroup / vasp-interactive
  ☆58Updated last year
• Yangxinsix / painn-sli
  This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…
  ☆18Updated 3 months ago
• QuantumMisaka / ATST-Tools
  Advanced ASE Transition State Tools for ABACUS
  ☆14Updated this week
• masayoshi-ogura / HDNNP
  high dimensional neural network potential
  ☆19Updated last year
• ilyes319 / mace-tutorials
  Collection of tutorials to use the MACE machine learning force field.
  ☆34Updated this week
• MDIL-SNU / SIMPLE-NN
  SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)
  ☆47Updated 2 years ago
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆42Updated 4 months ago
• MarsalekGroup / aml
  A... M... L...
  ☆45Updated 2 years ago
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆64Updated last month
• orlandoacevedo / IL
  Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
  ☆50Updated last month
• srtee / lammps-USER-CONP2
  updated constant potential plugin for LAMMPS
  ☆35Updated last year
• ICAMS / lammps-user-pace
  ☆24Updated last week
• dskoda / quests
  Quick Uncertainty and Entropy via STructural Similarity
  ☆29Updated 2 weeks ago
• ICAMS / python-ace
  ☆67Updated last week
• LePingKYXK / Velocity-ACF
  Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).
  ☆19Updated last year
• Yangxinsix / curator
  A flexible workflow for on-the-fly learning of interatomic potential models.
  ☆21Updated 4 months ago
• atomisticnet / MLP-beginners-guide
  Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)
  ☆27Updated 3 years ago
• cp2k / cp2k-input-tools
  Fully validating pure-python CP2K input file tools including preprocessing capabilities
  ☆45Updated this week
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆31Updated last week
• ACEsuit / mace-mp
  MACE-MP models
  ☆36Updated 4 months ago
• killiansheriff / WarrenCowleyParameters
  OVITO Python modifier to compute the Warren-Cowley parameters.
  ☆22Updated this week
• bjmorgan / kinisi
  A Python package for estimating diffusion properties from molecular dynamics simulations.
  ☆54Updated this 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…
  ☆23Updated 4 years ago