Alternatives and similar repositories for pair_nequip_allegro:

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

• jla-gardner / graph-pes
  train and use graph-based ML models of potential energy surfaces
  ☆85Updated last week
• BingqingCheng / cace
  ☆72Updated 2 weeks ago
• ilyes319 / mace-tutorials
  Collection of tutorials to use the MACE machine learning force field.
  ☆45Updated 7 months ago
• lab-cosmo / torch-pme
  Particle-mesh based calculations of long-range interactions in PyTorch
  ☆45Updated 2 weeks ago
• imagdau / aseMolec
  ☆25Updated last year
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆54Updated 11 months ago
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆86Updated this week
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆96Updated 6 months ago
• ICAMS / grace-tensorpotential
  GRACE models and gracemaker (as implemented in TensorPotential package)
  ☆56Updated 3 weeks ago
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆31Updated 2 months ago
• deepmodeling / deepmd-gnn
  DeePMD-kit plugin for various graph neural network models
  ☆41Updated last week
• peterbjorgensen / DeepDFT
  Official implementation of DeepDFT model
  ☆75Updated 2 years ago
• ACEsuit / mace-foundations
  MACE foundation models (MP, OMAT, Matpes)
  ☆97Updated 3 weeks ago
• OUnke / SpookyNet
  Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"
  ☆72Updated 2 years ago
• JoshRackers / equivariant_electron_density
  Generate and predict molecular electron densities with Euclidean Neural Networks
  ☆47Updated last year
• autoatml / autoplex
  Code for automated fitting of machine learned interatomic potentials.
  ☆76Updated last week
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆46Updated 3 weeks ago
• snurr-group / mofid
  A system for rapid identification and analysis of metal-organic frameworks
  ☆53Updated 4 months ago
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆54Updated 3 weeks ago
• bytedance / bamboo
  BAMBOO (Bytedance AI Molecular BOOster) is an AI-driven machine learning force field designed for precise and efficient electrolyte simu…
  ☆75Updated 3 months ago
• zhaoqy1996 / YARP
  ☆43Updated 2 years ago
• nigalanakis / Crystal_Math
  Algorithms to analyze and predict molecular structures
  ☆17Updated 7 months ago
• ICAMS / python-ace
  ☆83Updated 5 months ago
• ZimmermanGroup / pyGSM
  Thermal and photochemical reaction path optimization and discovery
  ☆62Updated 11 months ago
• luigibonati / mlcolvar
  A unified framework for machine learning collective variables for enhanced sampling simulations
  ☆105Updated this week
• hspark1212 / chemeleon
  A text-guided diffusion model for crystal structure generation
  ☆37Updated 2 months ago
• orlandoacevedo / IL
  Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
  ☆61Updated 8 months ago
• Sangwon91 / PORMAKE
  Python library for the construction of porous materials using topology and building blocks.
  ☆65Updated 4 months ago
• Eipgen / Neural-Network-Models-for-Chemistry
  A collection of Nerual Network Models for chemistry
  ☆121Updated 3 weeks ago
• molmod / psiflow
  scalable molecular simulation
  ☆132Updated 2 weeks ago