Data generation

[PythonFZ]

Add Two Nodes for

• rdkit to generate 3D Structures from smiles
• packmole to create a periodic box

Here is a full walkthrough https://dagshub.com/PythonFZ/IPS-Examples/src/generate_data/main.ipynb

The graph looks like

flowchart LR
        node1["ASEGeoOpt"]
        node2["ASEMD"]
        node3["AddData"]
        node4["AnalysePrediction"]
        node5["BoxScaleAnalysis"]
        node6["BoxScaleAnalysis_mapping"]
        node7["EtOH"]
        node8["InterIntraForces"]
        node9["MLModel"]
        node10["MeOH"]
        node11["Packmol"]
        node12["PredictWithModel"]
        node13["etoh_meoh_dimer.traj.dvc"]
        node14["test_data"]
        node15["train_data"]
        node16["val_data"]
        node1-->node2
        node2-->node5
        node3-->node14
        node3-->node15
        node3-->node16
        node6-->node5
        node7-->node11
        node9-->node1
        node9-->node2
        node9-->node5
        node9-->node12
        node10-->node11
        node11-->node1
        node12-->node4
        node12-->node8
        node13-->node3
        node14-->node12
        node14-->node15
        node14-->node16
        node15-->node9
        node15-->node16
        node16-->node9

Loading

[M-R-Schaefer]

Looks amazing!