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 | Fdd2 (43) | 15.162 | 48.148 | 4.141 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Fdd2 (43) | 15.965 | 52.152 | 3.765 | 90.00 | 90.00 | 90.00 | -1875.422 eV | 3.79% | Download CIF |
| MACE-OFF | Fdd2 (43) | 15.201 | 45.151 | 4.198 | 90.00 | 90.00 | 90.00 | -323231.821 kJ/mol | 1.31% | Download CIF |
| UMA Best | Fdd2 (43) | 15.217 | 48.461 | 4.182 | 90.00 | 90.00 | 90.00 | -1883.532 eV | 0.33% | Download CIF |
| GAFF+MACE | Fdd2 (43) | 15.942 | 51.966 | 3.764 | 90.00 | 90.00 | 90.00 | -1875.464 eV | 3.70% | Download CIF |
| GAFF+MACE-OFF | Fdd2 (43) | 15.975 | 50.025 | 3.494 | 90.00 | 90.00 | 90.00 | -323231.384 kJ/mol | 4.15% | Download CIF |
| GAFF+UMA | Fdd2 (43) | 15.372 | 49.967 | 3.985 | 90.00 | 90.00 | 90.00 | -1883.080 eV | 1.49% | 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.