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.
  ☆66Updated this week
• dskoda / quests
  Quick Uncertainty and Entropy via STructural Similarity
  ☆33Updated last month
• atomisticnet / MLP-beginners-guide
  Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)
  ☆28Updated 3 years ago
• BingqingCheng / cace
  ☆60Updated this week
• killiansheriff / AtomisticReverseMonteCarlo
  OVITO Python modifier to generate bulk crystal structures with target Warren-Cowley parameters.
  ☆22Updated 3 weeks ago
• jla-gardner / graph-pes
  train and use graph-based ML models of potential energy surfaces
  ☆69Updated this week
• iRASPA / RASPA3
  This software is a general purpose classical simulation package.
  ☆52Updated this week
• ilyes319 / mace-tutorials
  Collection of tutorials to use the MACE machine learning force field.
  ☆43Updated 5 months ago
• ICAMS / grace-tensorpotential
  GRACE models and gracemaker (as implemented in TensorPotential package)
  ☆39Updated 2 weeks ago
• hspark1212 / chemeleon
  A text-guided diffusion model for crystal structure generation
  ☆35Updated last week
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆35Updated this week
• sparks-baird / matbench-genmetrics
  Generative materials benchmarking metrics, inspired by guacamol and CDVAE.
  ☆35Updated 8 months ago
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆88Updated 4 months ago
• WMD-group / ElementEmbeddings
  Python package to interact with high-dimensional representations of the chemical elements
  ☆40Updated this week
• Sangwon91 / PORMAKE
  Python library for the construction of porous materials using topology and building blocks.
  ☆62Updated last month
• SeyedMohamadMoosavi / tools-cp-porousmat
  Heat capacity predictor for porous materials
  ☆13Updated 8 months ago
• imagdau / Tutorials
  Collection of Tutorials on Machine Learning Interatomic Potentials
  ☆18Updated 6 months ago
• aronwalsh / MLforMaterials
  Online resource for a practical course in machine learning for materials research at Imperial College London (MATE70026)
  ☆70Updated this week
• killiansheriff / WarrenCowleyParameters
  OVITO Python modifier to compute the Warren-Cowley parameters.
  ☆27Updated 3 months ago
• imagdau / aseMolec
  ☆24Updated 10 months ago
• zhaoqy1996 / YARP
  ☆41Updated 2 years ago
• snurr-group / gRASPA
  GPU Monte Carlo Simulation Code with a taste of RASPA
  ☆47Updated last week
• lamalab-org / mofdscribe
  An ecosystem for digital reticular chemistry
  ☆44Updated 5 months ago
• basf / mlipx
  Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…
  ☆70Updated this week
• ML-Materials-Standards / ml-materials-checklist
  ☆31Updated 4 months ago
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆49Updated 9 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.
  ☆17Updated 5 months ago
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆42Updated this week
• TRI-AMDD / piro
  Software for evaluating pareto-optimal synthesis pathways
  ☆25Updated 8 months ago
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆25Updated last year