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) | 9.544 | 24.286 | 9.795 | 90.00 | 106.25 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.250 | 23.997 | 9.717 | 90.00 | 104.17 | 90.00 | -1425.931 eV | 1.04% | Download CIF |
| MACE-OFF | P21/c (14) | 8.919 | 24.243 | 9.439 | 90.00 | 102.66 | 90.00 | -170184.284 kJ/mol | 2.06% | Download CIF |
| UMA Best | P21/c (14) | 9.528 | 24.259 | 9.781 | 90.00 | 106.17 | 90.00 | -1429.570 eV | 0.08% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.413 | 23.548 | 10.207 | 90.00 | 106.95 | 90.00 | -1425.550 eV | 1.50% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.083 | 23.942 | 9.515 | 90.00 | 102.66 | 90.00 | -170184.065 kJ/mol | 1.85% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.583 | 23.811 | 9.897 | 90.00 | 106.74 | 90.00 | -1429.247 eV | 0.61% | 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.