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) | 21.083 | 24.309 | 4.752 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Fdd2 (43) | 21.585 | 23.766 | 4.654 | 90.00 | 90.00 | 90.00 | -1712.710 eV | 1.11% | Download CIF |
| MACE-OFF | Fdd2 (43) | 20.844 | 22.767 | 4.957 | 90.00 | 90.00 | 90.00 | -255851.320 kJ/mol | 1.96% | Download CIF |
| UMA Best | Fdd2 (43) | 21.290 | 24.265 | 4.759 | 90.00 | 90.00 | 90.00 | -1703.769 eV | 0.21% | Download CIF |
| GAFF+MACE | Fdd2 (43) | 21.567 | 22.190 | 4.972 | 90.00 | 90.00 | 90.00 | -1712.642 eV | 2.61% | Download CIF |
| GAFF+MACE-OFF | Fdd2 (43) | 20.863 | 22.365 | 5.031 | 90.00 | 90.00 | 90.00 | -255851.344 kJ/mol | 2.49% | Download CIF |
| GAFF+UMA | Fdd2 (43) | 21.195 | 23.779 | 4.877 | 90.00 | 90.00 | 90.00 | -1703.478 eV | 0.89% | 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.