Alternatives and similar repositories for nfflr

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

• zhangylch / FIREANN
  add the influence of external field to REANN model
  ☆25Updated last year
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆62Updated 3 weeks ago
• MDIL-SNU / G-metaD
  Metadynamics code on the G-space.
  ☆14Updated 3 years ago
• AegisIK / DistMLIP
  DistMLIP: A Distributed Inference Library for Fast, Large Scale Atomistic Simulation
  ☆90Updated 2 months ago
• Ramprasad-Group / ML-DFT
  Predict the electronic structure and atomic properties (potential energy, forces, and stress tensor) of polymers containing N and/or O.
  ☆22Updated last year
• dskoda / quests
  Quick Uncertainty and Entropy via STructural Similarity
  ☆54Updated 2 weeks ago
• imagdau / Tutorials
  Collection of Tutorials on Machine Learning Interatomic Potentials
  ☆23Updated last year
• ChengUCB / les
  ☆32Updated this week
• CSML-IIT-UCL / franken
  ML potentials via transfer learning
  ☆22Updated this week
• ilyes319 / mace-tutorials
  Collection of tutorials to use the MACE machine learning force field.
  ☆50Updated last year
• WMD-group / ElementEmbeddings
  Python package to interact with high-dimensional representations of the chemical elements
  ☆47Updated last week
• ICAMS / grace-tensorpotential
  GRACE models and gracemaker (as implemented in TensorPotential package)
  ☆77Updated this week
• dogusariturk / PhaseForge
  PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…
  ☆54Updated last month
• jcwang587 / cgcnn2
  Reproduction of CGCNN for predicting material properties
  ☆23Updated this week
• hspark1212 / DAC-SIM
  A molecular simulation package integrating MLFFs in MOFs for DAC
  ☆40Updated last month
• bfocassio / MLDensity_tutorial
  Tutorial files to work with ML for the charge density in molecules and solids
  ☆12Updated 2 years ago
• LonxunQuantum / PWMLFF
  ☆17Updated 7 months ago
• 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
• Shen-Group / E2GNN
  ☆23Updated last year
• MorrowChem / how-to-validate-potentials
  Some tutorial-style examples for validating machine-learned interatomic potentials
  ☆34Updated 2 years ago
• andreagrisafi / SALTED
  Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)
  ☆40Updated last month
• Yangxinsix / curator
  A flexible workflow for on-the-fly learning of interatomic potential models.
  ☆31Updated this week
• SUNCAT-Center / AtomicStructureGenerator
  This module uses Crystal Structure Prototype Database (CSPD) to generate a list of crystal structures for the system defined by user.
  ☆19Updated 6 years ago
• RaymondZhurm / WyCryst
  Wyckoff Inorganic Crystal Generator Framework
  ☆26Updated 9 months ago
• sbanik2 / CASTING
  A Continuous Action Space Tree search for INverse desiGn (CASTING)
  ☆15Updated 2 years ago
• hspark1212 / chemeleon2
  A RL framework for Crystal Structure Generation using GRPO
  ☆35Updated 2 weeks ago
• MPA2suite / k_SRME
  Heat-conductivity benchmark test for foundational machine-learning potentials
  ☆29Updated 4 months ago
• lanl / ALF
  A framework for performing active learning for training machine-learned interatomic potentials.
  ☆39Updated last month
• CompRhys / aviary
  The Wren sits on its Roost in the Aviary.
  ☆61Updated 2 months ago
• ftherrien / p2ptrans
  An algorithm to match crystal structures atom-to-atom
  ☆53Updated 2 years ago