Detail

FCHL Model to Predict G4MP2 Atomization Energy from wB97XD Total Energy

loganw_globusid/g4mp2_delta_fchl_wb97xd
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Naveen Dandu; Logan Ward; Rajeev Assary; Paul Redfern; Larry Curtiss; Ian Foster; Badri Narayanan
Python static method

Input

Structures and B3LYP energies of moelcule sto be evaluated
Type: tuple
Structures of molecules in XYZ format. Structure should be relaxed with B3LYP/6-31G(2df,p)
Type: (list) string
wB97XD total energies of Energies of molecules in Ha
Type: (list) float

Output

Estimate of G4MP2 atomization energy
Type: list

Run with DLHub SDK

from dlhub_sdk.client import DLHubClient
X = get_my_data() #replace this
dl = DLHubClient()
dl.run('loganw_globusid/g4mp2_delta_fchl_wb97xd', X)

Get More Info with DLHub SDK

from dlhub_sdk.client import DLHubClient
dl = DLHubClient()
dl.describe_servable('loganw_globusid/g4mp2_delta_fchl_wb97xd')

DLHub SDK Installation

pip install dlhub_sdk

DLHub SDK documentation