Alternatives and similar repositories for MDBENCHGNN

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

• Ramprasad-Group / ML-DFT
  Predict the electronic structure and atomic properties (potential energy, forces, and stress tensor) of polymers containing N and/or O.
  ☆21Updated last year
• stfc / janus-core
  Tools for machine learnt interatomic potentials
  ☆38Updated this week
• learningmatter-mit / alchemical-mlip
  Alchemical machine learning interatomic potentials
  ☆32Updated 10 months ago
• atomind-ai / mlip-arena
  Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://openreview.net/foru…
  ☆64Updated this week
• mir-group / CiderPress
  A high-performance software package for training and evaluating machine-learned XC functionals using the CIDER framework
  ☆12Updated last month
• ML-Materials-Standards / ml-materials-checklist
  ☆34Updated 11 months ago
• ulissigroup / charge-density-models
  ☆14Updated last year
• BlauGroup / HiPRGen
  ☆26Updated 10 months ago
• MPA2suite / k_SRME
  Heat-conductivity benchmark test for foundational machine-learning potentials
  ☆25Updated last month
• basf / mlipx
  Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…
  ☆92Updated 2 weeks ago
• ChengUCB / les
  ☆26Updated 3 weeks ago
• dskoda / quests
  Quick Uncertainty and Entropy via STructural Similarity
  ☆47Updated 3 months ago
• ulissigroup / wherewulff
  WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions
  ☆32Updated last year
• dogusariturk / PhaseForge
  PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…
  ☆46Updated last week
• jla-gardner / augment-atoms
  dataset augmentation for atomistic machine learning
  ☆20Updated 2 months ago
• zincware / ZnDraw
  Display and Edit Molecules (https://zndraw.icp.uni-stuttgart.de)
  ☆46Updated this week
• LeMaterial / lematerial-hasher
  ☆19Updated last month
• FrederikLizakJohansen / DebyeCalculator
  A vectorised implementation of the Debye Scattering Equation on CPU and GPU
  ☆33Updated 9 months ago
• killiansheriff / AtomisticReverseMonteCarlo
  OVITO Python modifier to generate bulk crystal structures with target Warren-Cowley parameters.
  ☆25Updated 7 months ago
• WMD-group / ElementEmbeddings
  Python package to interact with high-dimensional representations of the chemical elements
  ☆44Updated last week
• CompRhys / aviary
  The Wren sits on its Roost in the Aviary.
  ☆60Updated last month
• ilyes319 / mace-tutorials
  Collection of tutorials to use the MACE machine learning force field.
  ☆48Updated last year
• globus-labs / mof-generation-at-scale
  Create new MOFs by combining generative AI and simulation on HPC
  ☆25Updated this week
• Luthaf / vesin
  Compute neighbor lists for atomistic systems
  ☆59Updated this week
• sparks-baird / xtal2png
  Encode/decode a crystal structure to/from a grayscale PNG image for direct use with image-based machine learning models such as Palette.
  ☆37Updated last year
• libAtoms / workflow
  python workflow toolkit
  ☆43Updated last week
• jla-gardner / load-atoms
  ⚛ download and manipulate atomistic datasets
  ☆47Updated 9 months ago
• Andrew-S-Rosen / xtb_ase
  A fully featured ASE calculator for xTB
  ☆21Updated 10 months ago
• a-ws-m / unlockNN
  A Python package for adding uncertainties to neural network models of chemical systems.
  ☆26Updated 3 years ago
• TRI-AMDD / piro
  Software for evaluating pareto-optimal synthesis pathways
  ☆25Updated last year