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 | P-1 (2) | 9.551 | 9.706 | 22.439 | 84.93 | 89.47 | 81.51 | - | - | Download CIF |
| MACE | P-1 (2) | 9.360 | 9.689 | 22.245 | 84.91 | 88.34 | 81.45 | -1335.380 eV | 0.62% | Download CIF |
| MACE-OFF | P-1 (2) | 9.364 | 9.573 | 22.007 | 84.61 | 88.97 | 81.02 | -145624.350 kJ/mol | 1.00% | Download CIF |
| UMA Best | P-1 (2) | 9.527 | 9.694 | 22.406 | 84.95 | 89.45 | 81.45 | -1331.700 eV | 0.10% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.354 | 9.733 | 22.078 | 84.77 | 86.16 | 80.31 | -1335.410 eV | 1.09% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.486 | 9.556 | 21.745 | 84.76 | 87.51 | 80.62 | -145624.259 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.571 | 9.611 | 22.052 | 85.10 | 88.16 | 80.95 | -1331.630 eV | 0.67% | 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.