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) | 5.293 | 29.236 | 8.038 | 90.00 | 121.86 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.284 | 30.180 | 7.967 | 90.00 | 124.55 | 90.00 | -642.942 eV | 0.97% | Download CIF |
| MACE-OFF | P21/c (14) | 5.113 | 29.410 | 7.943 | 90.00 | 123.19 | 90.00 | -116511.329 kJ/mol | 0.99% | Download CIF |
| UMA Best | P21/c (14) | 5.355 | 29.544 | 8.091 | 90.00 | 121.80 | 90.00 | -640.022 eV | 0.49% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.271 | 30.085 | 7.974 | 90.00 | 124.39 | 90.00 | -642.881 eV | 0.92% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.063 | 29.963 | 7.916 | 90.00 | 123.37 | 90.00 | -116511.366 kJ/mol | 1.53% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.383 | 29.974 | 8.099 | 90.00 | 122.37 | 90.00 | -640.027 eV | 0.88% | 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.