HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | C2/c (15) | 20.574 | 10.640 | 19.183 | 90.00 | 93.51 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 20.616 | 10.398 | 18.533 | 90.00 | 95.96 | 90.00 | -2923.960 eV | 1.21% | Download CIF |
| MACE-OFF | C2/c (15) | 20.339 | 10.600 | 18.742 | 90.00 | 93.35 | 90.00 | -338938.911 kJ/mol | 0.65% | Download CIF |
| UMA Best | C2/c (15) | 20.576 | 10.621 | 19.108 | 90.00 | 93.82 | 90.00 | -2905.457 eV | 0.13% | Download CIF |
| GAFF+MACE | C2/c (15) | 20.134 | 10.389 | 18.645 | 90.00 | 98.96 | 90.00 | -2924.211 eV | 1.72% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 20.324 | 10.789 | 18.332 | 90.00 | 93.25 | 90.00 | -338939.153 kJ/mol | 1.20% | Download CIF |
| GAFF+UMA | C2/c (15) | 20.491 | 10.616 | 19.081 | 90.00 | 93.78 | 90.00 | -2905.109 eV | 0.22% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.