Alternatives and similar repositories for dpti

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

• mir-group / pair_nequip
  Deprecated - see `pair_nequip_allegro`
  ☆44Updated 3 months ago
• ftherrien / p2ptrans
  An algorithm to match crystal structures atom-to-atom
  ☆52Updated 2 years ago
• dskoda / quests
  Quick Uncertainty and Entropy via STructural Similarity
  ☆47Updated last month
• deepmodeling / dpgen2
  2nd generation of the Deep Potential GENerator
  ☆40Updated this week
• BingqingCheng / MLP-highP-H
  ☆17Updated 4 years ago
• argonne-lcf / active-learning-md
  Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…
  ☆27Updated 3 years ago
• CSIprinceton / workshop-july-2022
  Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
  ☆52Updated 3 years ago
• ltalirz / atomistic-software
  Tracking citations of atomistic simulation engines
  ☆23Updated last month
• nec-research / alebrew
  Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".
  ☆20Updated 9 months ago
• pyscal / pyscal
  Python library written in C++ for calculation of local atomic structural environment
  ☆64Updated 11 months ago
• andreagrisafi / SALTED
  Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)
  ☆39Updated 2 months ago
• learningmatter-mit / alchemical-mlip
  Alchemical machine learning interatomic potentials
  ☆29Updated 9 months ago
• cagrikymk / JAX-ReaxFF
  JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields
  ☆66Updated 10 months ago
• smutao / PyVibMS
  A PyMOL plugin for visualizing vibrations in molecules and solids
  ☆42Updated 10 months ago
• atomicarchitects / phonax
  ☆21Updated last year
• libAtoms / workflow
  python workflow toolkit
  ☆40Updated 3 weeks ago
• amirhajibabaei / AutoForce
  Sparse Gaussian Process Potentials
  ☆27Updated 4 months ago
• openkim / kliff
  KIM-based Learning-Integrated Fitting Framework for interatomic potentials.
  ☆38Updated last month
• lanl / ALF
  A framework for performing active learning for training machine-learned interatomic potentials.
  ☆36Updated 4 months ago
• uf3 / uf3
  UF3: a python library for generating ultra-fast interatomic potentials
  ☆68Updated last month
• QuantumMisaka / ATST-Tools
  Advanced ASE Transition State Tools for ABACUS and Deep-Potential
  ☆35Updated 5 months ago
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆53Updated 2 months ago
• ilyes319 / mace-tutorials
  Collection of tutorials to use the MACE machine learning force field.
  ☆48Updated 10 months ago
• zishengz / gocia
  Global Optimizer for Clusters, Interfaces, and Adsorbates
  ☆28Updated 4 months ago
• ulissigroup / vasp-interactive
  ☆67Updated 2 years ago
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆56Updated last week
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆39Updated this week
• sirmarcel / cmlkit
  tools for machine learning in condensed matter physics and quantum chemistry
  ☆33Updated 3 years ago
• paesanilab / MBX
  MBX is an energy and force calculator for data-driven many-body simulations.
  ☆41Updated last month
• ML-Materials-Standards / ml-materials-checklist
  ☆34Updated 9 months ago