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) | 11.591 | 10.437 | 8.892 | 90.00 | 105.27 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.839 | 10.226 | 8.940 | 90.00 | 104.87 | 90.00 | -693.897 eV | 0.82% | Download CIF |
| MACE-OFF | P21/c (14) | 11.553 | 10.468 | 8.405 | 90.00 | 108.17 | 90.00 | -92333.555 kJ/mol | 1.29% | Download CIF |
| UMA Best | P21/c (14) | 11.592 | 10.427 | 8.887 | 90.00 | 105.29 | 90.00 | -692.409 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.338 | 10.600 | 9.896 | 90.00 | 103.45 | 90.00 | -692.783 eV | 4.11% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.160 | 10.426 | 8.684 | 90.00 | 106.02 | 90.00 | -92333.253 kJ/mol | 1.10% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.429 | 10.449 | 8.920 | 90.00 | 106.09 | 90.00 | -692.380 eV | 0.38% | 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.