Alternatives and similar repositories for Asparagus

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

• cc-ats / mlp_tutorial
  ☆30Updated 2 years ago
• MDIL-SNU / G-metaD
  Metadynamics code on the G-space.
  ☆14Updated 3 years ago
• lab-cosmo / torch-pme
  Particle-mesh based calculations of long-range interactions in PyTorch
  ☆64Updated 3 weeks ago
• Yangxinsix / curator
  A flexible workflow for on-the-fly learning of interatomic potential models.
  ☆31Updated last week
• imagdau / aseMolec
  ☆30Updated last month
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆61Updated 3 months ago
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆54Updated last week
• Yangxinsix / painn-sli
  This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…
  ☆23Updated last year
• zhaoqy1996 / YARP
  ☆48Updated 3 years ago
• zhangylch / FIREANN
  add the influence of external field to REANN model
  ☆25Updated last year
• ilyes319 / mace-tutorials
  Collection of tutorials to use the MACE machine learning force field.
  ☆50Updated last year
• lalaheihaihei / catalyticLAM
  Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model
  ☆41Updated 3 weeks ago
• 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…
  ☆29Updated 5 years ago
• CSIprinceton / workshop-july-2022
  Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
  ☆53Updated 3 years ago
• Shen-Group / E2GNN
  ☆20Updated last year
• mir-group / pair_nequip_allegro
  LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials
  ☆57Updated last month
• XinChenQC / MEPplot
  A GUI program for plotting Minimal energy path on potential energy surface.
  ☆39Updated 4 years ago
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆53Updated 9 months ago
• lipelopesoliveira / pyCOFBuilder
  A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…
  ☆59Updated last month
• andreagrisafi / SALTED
  Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)
  ☆40Updated 2 weeks ago
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆63Updated last week
• QuantumMisaka / ATST-Tools
  Advanced ASE Transition State Tools for ABACUS and Deep-Potential
  ☆37Updated 8 months ago
• BingqingCheng / cace
  ☆106Updated 3 weeks ago
• OUnke / SpookyNet
  Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"
  ☆80Updated 3 years ago
• nityasagarjena / PaiNN-model
  This is a simple but efficient implementation of PaiNN-model for constructing machine learning interatomic potentials
  ☆23Updated 2 years ago
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆120Updated 2 months ago
• ChengUCB / les
  ☆29Updated this week
• CSML-IIT-UCL / franken
  ML potentials via transfer learning
  ☆20Updated 2 months ago
• QuantumMisaka / LASP_autotrain_lib
  LASP python library including scripts and auto-NNtrain workflow
  ☆20Updated 2 years ago
• orlandoacevedo / IL
  Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
  ☆70Updated last year