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) | 18.451 | 8.169 | 11.591 | 90.00 | 100.06 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 18.791 | 8.623 | 11.057 | 90.00 | 102.21 | 90.00 | -1186.283 eV | 2.20% | Download CIF |
| MACE-OFF | P21/c (14) | 18.440 | 7.936 | 11.526 | 90.00 | 100.13 | 90.00 | -126732.182 kJ/mol | 0.59% | Download CIF |
| UMA Best | P21/c (14) | 18.553 | 8.197 | 11.565 | 90.00 | 100.14 | 90.00 | -1184.266 eV | 0.19% | Download CIF |
| GAFF+MACE | P21/c (14) | 18.434 | 8.395 | 11.179 | 90.00 | 100.56 | 90.00 | -1185.947 eV | 1.11% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 17.904 | 7.900 | 11.683 | 90.00 | 99.27 | 90.00 | -126732.096 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | P21/c (14) | 18.344 | 8.138 | 11.618 | 90.00 | 100.18 | 90.00 | -1183.916 eV | 0.21% | 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.