Alternatives and similar repositories for autoplex

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

• ICAMS / grace-tensorpotential
  GRACE models and gracemaker (as implemented in TensorPotential package)
  ☆74Updated last month
• BingqingCheng / cace
  ☆101Updated last week
• ICAMS / calphy
  A Python library and command line interface for automated free energy calculations
  ☆84Updated last week
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆120Updated last month
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆59Updated 2 months ago
• materialsvirtuallab / matcalc
  A python library for calculating materials properties from the PES
  ☆124Updated this week
• mir-group / pair_nequip_allegro
  LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials
  ☆53Updated last month
• advancesoftcorp / lammps
  Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.
  ☆60Updated 3 months ago
• ICAMS / python-ace
  ☆98Updated 11 months ago
• AegisIK / DistMLIP
  DistMLIP: A Distributed Inference Library for Fast, Large Scale Atomistic Simulation
  ☆86Updated last month
• materialsvirtuallab / matpes
  A foundational potential energy dataset for materials
  ☆43Updated 2 weeks ago
• dskoda / quests
  Quick Uncertainty and Entropy via STructural Similarity
  ☆50Updated 3 weeks ago
• lab-cosmo / torch-pme
  Particle-mesh based calculations of long-range interactions in PyTorch
  ☆62Updated last week
• ulissigroup / vasp-interactive
  ☆69Updated 2 years ago
• kinisi-dev / kinisi
  A Python package for estimating diffusion properties from molecular dynamics simulations.
  ☆73Updated this week
• jla-gardner / graph-pes
  train and use graph-based ML models of potential energy surfaces
  ☆110Updated 2 weeks ago
• MarsalekGroup / aml
  A... M... L...
  ☆50Updated 3 years ago
• WMD-group / ElementEmbeddings
  Python package to interact with high-dimensional representations of the chemical elements
  ☆46Updated this week
• basf / mlipx
  Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…
  ☆96Updated last week
• WMD-group / PDynA
  Python package to analyse the structural dynamics of perovskites
  ☆44Updated 2 months ago
• LePingKYXK / Velocity-ACF
  Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).
  ☆26Updated 2 years ago
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆40Updated last week
• dogusariturk / PhaseForge
  PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…
  ☆48Updated last month
• hsulab / GDPy
  Generating Deep Potential with Python
  ☆70Updated this week
• ilyes319 / mace-tutorials
  Collection of tutorials to use the MACE machine learning force field.
  ☆48Updated last year
• zishengz / gocia
  Global Optimizer for Clusters, Interfaces, and Adsorbates
  ☆28Updated 7 months ago
• CederGroupHub / smol
  Statistical Mechanics on Lattices
  ☆89Updated this week
• simonverret / materials_data_api_scripts
  scripts to load all data from ICSD, Materials Project, and OQMD
  ☆66Updated 3 years ago
• peterbjorgensen / DeepDFT
  Official implementation of DeepDFT model
  ☆84Updated 2 years ago
• aronwalsh / MLforMaterials
  Online resource for a practical course in machine learning for materials research at Imperial College London (MATE70026)
  ☆97Updated last week