Pinned Loading

1. VASP-PDOS-Pipeline VASP-PDOS-Pipeline Public

   Running VASP Calculations with an existing relaxed crystal. Handles file generation and execution for scf and nscf calculations.

   Python 1

2. Delta_Learning_GemNet Delta_Learning_GemNet Public

   GemNet-based delta-learning for molecular energy prediction, covering random split, OOD generalization, cross-domain transfer, and data-efficiency experiments on QM9/tmQM benchmarks. Includes repro…

   Jupyter Notebook

3. Organometallics_Fragmentation Organometallics_Fragmentation Public

   This Python script processes molecular structures from an .extxyz file, identifying and removing CO ligands bonded to metal centers. It uses ASE and OpenBabel for ligand identification and modifica…

   Python

4. xtb_highthroughput_optimizations xtb_highthroughput_optimizations Public

   These scripts are for multi-core high throughput xTB calculations on a single node

   Python

5. High-throughput_DFT_Multinode_OneJobPerNode High-throughput_DFT_Multinode_OneJobPerNode Public

   This repository provides a pipeline for high-throughput DFT calculations using multinode parallelization, where each node runs a single job. It includes automated job splitting, SLURM submission sc…

   Python

6. Hamiltonian_GNN_Pytorch Hamiltonian_GNN_Pytorch Public

   Hamiltonian_GNN_Pytorch explores graph neural networks for crystal geometry processing and Hamiltonian-based band-gap prediction. It includes geometry extraction and manifests in Geom-GNN, plus gra…

   Jupyter Notebook