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 | Cc (9) | 10.692 | 18.451 | 8.530 | 90.00 | 124.35 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 10.502 | 18.324 | 8.477 | 90.00 | 125.11 | 90.00 | -971.065 eV | 0.58% | Download CIF |
| MACE-OFF | Cc (9) | 10.243 | 17.832 | 8.333 | 90.00 | 123.73 | 90.00 | -106258.063 kJ/mol | 1.70% | Download CIF |
| UMA Best | Cc (9) | 10.630 | 18.374 | 8.477 | 90.00 | 124.36 | 90.00 | -966.214 eV | 0.27% | Download CIF |
| GAFF+MACE | Cc (9) | 10.425 | 18.387 | 8.533 | 90.00 | 125.59 | 90.00 | -971.081 eV | 0.59% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 10.220 | 17.739 | 8.284 | 90.00 | 123.33 | 90.00 | -106258.086 kJ/mol | 1.95% | Download CIF |
| GAFF+UMA | Cc (9) | 10.578 | 18.333 | 8.391 | 90.00 | 123.65 | 90.00 | -966.215 eV | 0.62% | 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.