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/c (14) | 8.050 | 14.533 | 13.290 | 90.00 | 93.29 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.544 | 14.191 | 11.440 | 90.00 | 96.23 | 90.00 | -1071.728 eV | 6.08% | Download CIF |
| MACE-OFF Best | P21/c (14) | 8.022 | 14.519 | 13.216 | 90.00 | 93.22 | 90.00 | -144346.239 kJ/mol | 0.17% | Download CIF |
| UMA | P21/c (14) | 8.088 | 14.593 | 13.349 | 90.00 | 93.21 | 90.00 | -1068.728 eV | 0.23% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.237 | 14.303 | 11.803 | 90.00 | 96.42 | 90.00 | -1071.354 eV | 4.88% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.940 | 14.593 | 13.169 | 90.00 | 93.62 | 90.00 | -144346.249 kJ/mol | 0.48% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.885 | 14.663 | 13.920 | 90.00 | 90.10 | 90.00 | -1068.701 eV | 1.58% | 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.