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 | P21 (4) | 5.980 | 5.196 | 21.503 | 90.00 | 96.11 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.850 | 5.139 | 21.550 | 90.00 | 97.18 | 90.00 | -443.109 eV | 0.68% | Download CIF |
| MACE-OFF | P21 (4) | 5.490 | 5.435 | 20.749 | 90.00 | 95.75 | 90.00 | -53870.087 kJ/mol | 2.75% | Download CIF |
| UMA Best | P21 (4) | 5.955 | 5.187 | 21.459 | 90.00 | 96.37 | 90.00 | -442.518 eV | 0.16% | Download CIF |
| GAFF+MACE | P21 (4) | 5.977 | 4.986 | 21.811 | 90.00 | 97.27 | 90.00 | -443.084 eV | 1.03% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.027 | 5.105 | 20.691 | 90.00 | 95.80 | 90.00 | -53869.998 kJ/mol | 1.08% | Download CIF |
| GAFF+UMA | P21 (4) | 6.052 | 5.167 | 21.201 | 90.00 | 96.58 | 90.00 | -442.500 eV | 0.57% | 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.