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) | 17.344 | 9.129 | 15.563 | 90.00 | 104.56 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 17.401 | 9.301 | 15.155 | 90.00 | 104.46 | 90.00 | -1521.101 eV | 0.81% | Download CIF |
| MACE-OFF | P21/c (14) | 16.876 | 9.013 | 15.376 | 90.00 | 104.65 | 90.00 | -202102.369 kJ/mol | 0.87% | Download CIF |
| UMA Best | P21/c (14) | 17.346 | 9.130 | 15.557 | 90.00 | 104.55 | 90.00 | -1522.826 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.143 | 10.009 | 14.741 | 90.00 | 106.84 | 90.00 | -1521.737 eV | 3.85% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.885 | 9.561 | 15.429 | 90.00 | 107.50 | 90.00 | -202102.569 kJ/mol | 2.61% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.971 | 9.365 | 15.632 | 90.00 | 108.14 | 90.00 | -1522.894 eV | 1.20% | 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.