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 | Cmc21 (36) | 21.347 | 8.885 | 10.231 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Cmc21 (36) | 23.670 | 7.415 | 11.298 | 90.00 | 90.00 | 90.00 | -1344.720 eV | 6.31% | Download CIF |
| MACE-OFF | Cmc21 (36) | 20.777 | 8.599 | 10.270 | 90.00 | 90.00 | 90.00 | -148809.327 kJ/mol | 1.05% | Download CIF |
| UMA Best | Cmc21 (36) | 21.383 | 8.900 | 10.250 | 90.00 | 90.00 | 90.00 | -1341.223 eV | 0.09% | Download CIF |
| GAFF+MACE | P21 (4) | 7.782 | 11.314 | 11.534 | 90.00 | 105.75 | 90.00 | -672.040 eV | 18.73% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.565 | 11.516 | 11.222 | 90.00 | 105.55 | 90.00 | -74404.234 kJ/mol | 18.75% | Download CIF |
| GAFF+UMA | P21 (4) | 7.827 | 11.606 | 11.386 | 90.00 | 106.20 | 90.00 | -669.989 eV | 19.04% | 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.