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 | P21/c (14) | 12.534 | 8.730 | 17.646 | 90.00 | 126.87 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.972 | 8.580 | 17.469 | 90.00 | 127.00 | 90.00 | -1063.517 eV | 1.21% | Download CIF |
| MACE-OFF | P21/c (14) | 12.380 | 8.419 | 17.415 | 90.00 | 126.36 | 90.00 | -126376.582 kJ/mol | 1.06% | Download CIF |
| UMA Best | P21/c (14) | 12.536 | 8.731 | 17.651 | 90.00 | 126.85 | 90.00 | -1056.853 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.818 | 8.540 | 17.546 | 90.00 | 126.22 | 90.00 | -1063.528 eV | 1.47% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.168 | 8.398 | 17.204 | 90.00 | 125.19 | 90.00 | -126376.725 kJ/mol | 1.69% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.309 | 8.753 | 17.353 | 90.00 | 125.07 | 90.00 | -1056.848 eV | 0.79% | 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.