Alternatives and similar repositories for LangSim

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

• autoatml / autoplex
  Code for automated fitting of machine learned interatomic potentials.
  ☆125Updated this week
• ICAMS / grace-tensorpotential
  GRACE models and gracemaker (as implemented in TensorPotential package)
  ☆74Updated 2 weeks ago
• dskoda / quests
  Quick Uncertainty and Entropy via STructural Similarity
  ☆49Updated last week
• Fung-Lab / MatterTune
  A unified platform for fine-tuning atomistic foundation models in chemistry and materials science
  ☆60Updated last week
• BingqingCheng / cace
  ☆94Updated last week
• WMD-group / ElementEmbeddings
  Python package to interact with high-dimensional representations of the chemical elements
  ☆44Updated last week
• jla-gardner / graph-pes
  train and use graph-based ML models of potential energy surfaces
  ☆106Updated last week
• dogusariturk / PhaseForge
  PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…
  ☆46Updated 3 weeks ago
• materialsvirtuallab / matcalc
  A python library for calculating materials properties from the PES
  ☆121Updated last week
• basf / mlipx
  Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…
  ☆95Updated last month
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆117Updated 2 weeks ago
• ML-Materials-Standards / ml-materials-checklist
  ☆34Updated 11 months ago
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆58Updated last month
• imagdau / Tutorials
  Collection of Tutorials on Machine Learning Interatomic Potentials
  ☆22Updated last year
• killiansheriff / WarrenCowleyParameters
  OVITO Python modifier to compute the Warren-Cowley parameters.
  ☆34Updated 6 months ago
• atomisticnet / MLP-beginners-guide
  Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)
  ☆28Updated 4 years ago
• killiansheriff / AtomisticReverseMonteCarlo
  OVITO Python modifier to generate bulk crystal structures with target Warren-Cowley parameters.
  ☆26Updated 8 months ago
• ilyes319 / mace-tutorials
  Collection of tutorials to use the MACE machine learning force field.
  ☆48Updated last year
• materialsvirtuallab / matpes
  A foundational potential energy dataset for materials
  ☆42Updated this week
• lab-cosmo / torch-pme
  Particle-mesh based calculations of long-range interactions in PyTorch
  ☆62Updated last week
• hspark1212 / chemeleon
  A text-guided diffusion model for crystal structure generation
  ☆64Updated 4 months ago
• imagdau / aseMolec
  ☆30Updated last week
• AegisIK / DistMLIP
  DistMLIP: A Distributed Inference Library for Fast, Large Scale Atomistic Simulation
  ☆84Updated 2 weeks ago
• snurr-group / gRASPA
  GPU Monte Carlo Simulation Code with a taste of RASPA
  ☆71Updated last month
• kinisi-dev / kinisi
  A Python package for estimating diffusion properties from molecular dynamics simulations.
  ☆73Updated last week
• libAtoms / workflow
  python workflow toolkit
  ☆43Updated 3 weeks ago
• lanl / Architector
  The architector python package - for 3D metal complex design. C22085
  ☆68Updated last month
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆40Updated this week
• peterbjorgensen / DeepDFT
  Official implementation of DeepDFT model
  ☆84Updated 2 years ago
• lanl / ALF
  A framework for performing active learning for training machine-learned interatomic potentials.
  ☆39Updated 2 weeks ago