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chemgraph-loop / src /chemgraph /schemas /calculators

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ChemGraph Loop: guarded real-agent API (EMT/TBLite single-point energy)

c509967 verified 29 days ago

__init__.py

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ChemGraph Loop: guarded real-agent API (EMT/TBLite single-point energy) 29 days ago
aimnet2_calc.py

1.9 kB
ChemGraph Loop: guarded real-agent API (EMT/TBLite single-point energy) 29 days ago
emt_calc.py

1.8 kB
ChemGraph Loop: guarded real-agent API (EMT/TBLite single-point energy) 29 days ago
fairchem_calc.py

4.46 kB
ChemGraph Loop: guarded real-agent API (EMT/TBLite single-point energy) 29 days ago
mace_calc.py

5.77 kB
ChemGraph Loop: guarded real-agent API (EMT/TBLite single-point energy) 29 days ago
mopac_calc.py

2.6 kB
ChemGraph Loop: guarded real-agent API (EMT/TBLite single-point energy) 29 days ago
nwchem_calc.py

4.87 kB
ChemGraph Loop: guarded real-agent API (EMT/TBLite single-point energy) 29 days ago
orca_calc.py

4.53 kB
ChemGraph Loop: guarded real-agent API (EMT/TBLite single-point energy) 29 days ago
psi4_calc.py

3.54 kB
ChemGraph Loop: guarded real-agent API (EMT/TBLite single-point energy) 29 days ago
tblite_calc.py

4.57 kB
ChemGraph Loop: guarded real-agent API (EMT/TBLite single-point energy) 29 days ago