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) | 14.832 | 7.557 | 13.502 | 90.00 | 102.58 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.727 | 7.570 | 13.282 | 90.00 | 101.71 | 90.00 | -1007.595 eV | 0.50% | Download CIF |
| MACE-OFF | P21/c (14) | 14.461 | 7.382 | 13.221 | 90.00 | 101.19 | 90.00 | -100058.611 kJ/mol | 1.28% | Download CIF |
| UMA Best | P21/c (14) | 14.840 | 7.558 | 13.508 | 90.00 | 102.55 | 90.00 | -1003.601 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.401 | 7.364 | 14.367 | 90.00 | 105.79 | 90.00 | -1006.940 eV | 2.28% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.365 | 7.255 | 14.195 | 90.00 | 104.58 | 90.00 | -100057.990 kJ/mol | 2.23% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.666 | 7.540 | 14.390 | 90.00 | 105.39 | 90.00 | -1003.118 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.