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) | 9.328 | 10.911 | 11.452 | 61.61 | 69.76 | 64.79 | - | - | Download CIF |
| MACE | P-1 (2) | 9.117 | 10.559 | 11.097 | 116.80 | 93.05 | 112.64 | -617.394 eV | 13.13% | Download CIF |
| MACE-OFF | P-1 (2) | 8.180 | 8.989 | 10.053 | 98.53 | 112.16 | 107.20 | -58437.613 kJ/mol | 18.29% | Download CIF |
| UMA Best | P-1 (2) | 9.280 | 10.860 | 11.387 | 61.61 | 69.62 | 64.93 | -615.170 eV | 0.29% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.160 | 10.617 | 11.162 | 116.20 | 93.52 | 113.38 | -617.317 eV | 12.92% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.126 | 10.696 | 11.176 | 115.13 | 92.80 | 115.17 | -59178.078 kJ/mol | 12.84% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.281 | 10.853 | 11.385 | 61.74 | 86.89 | 64.76 | -615.118 eV | 1.87% | 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.