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

• duartegroup / mlp-train
  MLP training for molecular systems
  ☆51Updated 2 weeks ago
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆42Updated 6 months ago
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆100Updated last week
• uiocompcat / tmQM
  tmQM dataset files
  ☆53Updated 5 months ago
• grimme-lab / g-xtb
  Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).
  ☆97Updated last week
• RagnarB83 / ash
  ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…
  ☆76Updated this week
• jla-gardner / graph-pes
  train and use graph-based ML models of potential energy surfaces
  ☆102Updated 3 weeks ago
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆27Updated last year
• jla-gardner / load-atoms
  ⚛ download and manipulate atomistic datasets
  ☆46Updated 8 months ago
• faccts / opi
  ORCA Python Interface
  ☆75Updated last week
• lab-cosmo / torch-pme
  Particle-mesh based calculations of long-range interactions in PyTorch
  ☆57Updated this week
• isayevlab / aimnetcentral
  ☆36Updated 3 weeks ago
• tjz21 / DFT_PIB_Code
  Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
  ☆73Updated 2 months ago
• qcscine / chemoton
  ☆51Updated 11 months ago
• dralgroup / mlatom
  AI-enhanced computational chemistry
  ☆104Updated this week
• basf / mlipx
  Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…
  ☆89Updated last month
• 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 5 years ago
• zhaoqy1996 / YARP
  ☆48Updated 3 years ago
• ZimmermanGroup / molecularGSM
  code for single-ended and double-ended molecular GSM
  ☆61Updated 3 weeks ago
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆53Updated last week
• qubekit / QUBEKit
  Quantum Mechanical Bespoke Force Field Derivation Toolkit
  ☆101Updated last year
• JoshRackers / equivariant_electron_density
  Generate and predict molecular electron densities with Euclidean Neural Networks
  ☆48Updated last year
• AbramsGroup / HTPolyNet
  Development of High-Throughput Polymer Network Atomistic Simulation
  ☆24Updated 9 months ago
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆111Updated 10 months ago
• thomasple / FeNNol
  Force-field-enhanced Neural Networks optimized library
  ☆57Updated 2 weeks ago
• virtualzx-nad / geodesic-interpolate
  Interpolation of molecular geometries through geodesics in redundant internal coordinate hyperspace for complex transformations
  ☆59Updated 5 months ago
• icomse / 3rd_workshop_advanced_sampling
  Material for the 3rd i-CoMSE Workshop: Methods for Advanced Sampling
  ☆41Updated 2 years ago
• aspuru-guzik-group / xtb-gaussian
  A wrapper to run xtb inside Gaussian.
  ☆22Updated 5 years ago
• atomind-ai / mlip-arena
  Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://openreview.net/foru…
  ☆62Updated 2 weeks ago
• general-molecular-simulations / so3lr
  SO3krates and Universal Pairwise Force Field for Molecular Simulation
  ☆109Updated last month