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) | 10.491 | 11.205 | 13.594 | 105.32 | 93.50 | 117.46 | - | - | Download CIF |
| MACE | P-1 (2) | 10.182 | 10.691 | 14.012 | 74.23 | 86.96 | 61.58 | -888.312 eV | 10.43% | Download CIF |
| MACE-OFF | P-1 (2) | 10.348 | 10.838 | 13.320 | 105.09 | 94.24 | 117.22 | -94221.246 kJ/mol | 1.22% | Download CIF |
| UMA Best | P-1 (2) | 10.488 | 11.096 | 13.500 | 105.01 | 93.89 | 117.44 | -885.749 eV | 0.35% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.110 | 10.379 | 13.997 | 104.21 | 90.87 | 116.42 | -887.986 eV | 2.77% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.093 | 10.340 | 13.398 | 73.75 | 89.88 | 66.13 | -94221.205 kJ/mol | 10.17% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.282 | 10.599 | 13.630 | 106.19 | 90.43 | 113.12 | -885.512 eV | 2.04% | 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.