Alternatives and similar repositories for VAE-DFT:

Users that are interested in VAE-DFT are comparing it to the libraries listed below

• hspark1212 / DAC-SIM
  A molecular simulation package integrating MLFFs in MOFs for DAC
  ☆24Updated 2 weeks ago
• Yangxinsix / curator
  A flexible workflow for on-the-fly learning of interatomic potential models.
  ☆27Updated 10 months ago
• Yangxinsix / painn-sli
  This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…
  ☆21Updated 9 months ago
• RaymondZhurm / WyCryst
  Wyckoff Inorganic Crystal Generator Framework
  ☆21Updated 2 weeks ago
• MPA2suite / autoWTE
  Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons
  ☆15Updated 4 months ago
• janosh / ffonons
  Phonons from ML force fields
  ☆17Updated 2 months ago
• gabkrenzer / vaspMD
  A collection of tips, scripts, tools and files to improve your workflow, or simply help you start with ab initio Molecular Dynamics (AIMD…
  ☆21Updated last year
• initqp / somd
  Molecular dynamics package designed for the SIESTA DFT code.
  ☆14Updated last month
• mogroupumd / Topological_Analysis
  Topological analysis for Li local space, site, pathway in crystal structures
  ☆13Updated 5 years ago
• dskoda / quests
  Quick Uncertainty and Entropy via STructural Similarity
  ☆36Updated last week
• MorrowChem / how-to-validate-potentials
  Some tutorial-style examples for validating machine-learned interatomic potentials
  ☆32Updated last year
• zishengz / gocia
  Global Optimizer for Clusters, Interfaces, and Adsorbates
  ☆23Updated 2 weeks ago
• SINGROUP / VASP
  Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.
  ☆19Updated 6 years ago
• hspark1212 / crystal-gnn
  A Benchmarking Framework for Crystal GNNs
  ☆17Updated last year
• QuantumMisaka / ATST-Tools
  Advanced ASE Transition State Tools for ABACUS and Deep-Potential
  ☆26Updated 2 weeks ago
• Shen-Group / E2GNN
  ☆11Updated 4 months ago
• Materials-Consortia / optimade-tutorial-exercises
  Tutorial exercises for the OPTIMADE API
  ☆15Updated last year
• lalaheihaihei / catalyticLAM
  Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model
  ☆31Updated 2 months ago
• MDIL-SNU / G-metaD
  Metadynamics code on the G-space.
  ☆14Updated 3 years ago
• mtap-research / CoRE-MOF-Tools
  ☆15Updated this week
• Yanggang-Wang-Group / CPTI
  a workflow to do constant potential thermodynamic integration in VASP
  ☆10Updated 3 months ago
• ICAMS / grace-tensorpotential
  GRACE models and gracemaker (as implemented in TensorPotential package)
  ☆51Updated 2 weeks ago
• atomicarchitects / phonax
  ☆21Updated last year
• imagdau / Tutorials
  Collection of Tutorials on Machine Learning Interatomic Potentials
  ☆18Updated 8 months ago
• LePingKYXK / Velocity-ACF
  Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).
  ☆25Updated last year
• danieleongari / EQeq
  Charge equilibration method for crystal structures
  ☆11Updated 2 years ago
• MDIL-SNU / AMP2
  ☆20Updated last year
• ninarina12 / phononDoS_tutorial
  Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"
  ☆28Updated last year
• yuanyue-liu-group / CP-VASP
  ☆36Updated 5 months ago
• utf / pymlff
  A lightweight python package for reading and writing VASP ML_AB files
  ☆35Updated last month