Alternatives and similar repositories for datasets_and_databases_4_MLPs

Users that are interested in datasets_and_databases_4_MLPs are comparing it to the libraries listed below

• ACEsuit / mace-off
  MACE-OFF23 models
  ☆33Updated 4 months ago
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆47Updated this week
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆92Updated this week
• jla-gardner / graph-pes
  train and use graph-based ML models of potential energy surfaces
  ☆91Updated 3 weeks ago
• JoshRackers / equivariant_electron_density
  Generate and predict molecular electron densities with Euclidean Neural Networks
  ☆48Updated last year
• RagnarB83 / ash
  ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…
  ☆72Updated this week
• uiocompcat / tmQM
  tmQM dataset files
  ☆53Updated 2 months ago
• lab-cosmo / torch-pme
  Particle-mesh based calculations of long-range interactions in PyTorch
  ☆49Updated 2 weeks ago
• jla-gardner / load-atoms
  ⚛ download and manipulate atomistic datasets
  ☆44Updated 5 months ago
• nigalanakis / Crystal_Math
  Algorithms to analyze and predict molecular structures
  ☆18Updated 8 months ago
• OUnke / SpookyNet
  Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"
  ☆74Updated 3 years ago
• dralgroup / mlatom
  AI-enhanced computational chemistry
  ☆90Updated last week
• qcscine / chemoton
  ☆47Updated 9 months ago
• general-molecular-simulations / so3lr
  SO3krates and Universal Pairwise Force Field for Molecular Simulation
  ☆101Updated 3 weeks ago
• luigibonati / data-driven-CVs
  Supporting material for the paper "Data driven collective variables for enhanced sampling"
  ☆18Updated 11 months 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…
  ☆27Updated 4 years ago
• imagdau / aseMolec
  ☆25Updated last year
• peterbjorgensen / DeepDFT
  Official implementation of DeepDFT model
  ☆76Updated 2 years ago
• zhaoqy1996 / YARP
  ☆43Updated 2 years ago
• tjz21 / DFT_PIB_Code
  Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
  ☆69Updated 5 months ago
• thomasple / FeNNol
  Force-field-enhanced Neural Networks optimized library
  ☆48Updated this week
• aspuru-guzik-group / xtb-gaussian
  A wrapper to run xtb inside Gaussian.
  ☆22Updated 4 years ago
• aiqm / ANI1x_datasets
  The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.
  ☆63Updated 3 years ago
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆97Updated 7 months ago
• ZimmermanGroup / molecularGSM
  code for single-ended and double-ended molecular GSM
  ☆58Updated last week
• mir-group / pair_nequip_allegro
  LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials
  ☆42Updated 2 weeks ago
• SimonEnsemble / porous-material-AI-gym
  open data sets for machine learning pertaining to porous materials
  ☆27Updated last year
• ilyes319 / mace-tutorials
  Collection of tutorials to use the MACE machine learning force field.
  ☆46Updated 8 months ago
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆27Updated last year
• jhenin / Methods-for-enhanced-sampling-and-free-energy-calculations
  Enhanced sampling methods for molecular dynamics simulations
  ☆36Updated 2 years ago