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 (4) | 10.517 | 14.277 | 15.604 | 90.00 | 90.23 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.563 | 15.021 | 15.170 | 90.00 | 90.05 | 90.00 | -1477.896 eV | 1.42% | Download CIF |
| MACE-OFF | P21 (4) | 10.445 | 13.791 | 15.321 | 90.00 | 90.22 | 90.00 | -190749.252 kJ/mol | 0.98% | Download CIF |
| UMA Best | P21 (4) | 10.522 | 14.277 | 15.611 | 90.00 | 90.23 | 90.00 | -1471.071 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 10.509 | 14.726 | 15.167 | 90.00 | 90.67 | 90.00 | -1477.699 eV | 1.04% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.426 | 13.707 | 15.358 | 90.00 | 91.38 | 90.00 | -190749.323 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | P21 (4) | 10.542 | 13.993 | 15.579 | 90.00 | 91.00 | 90.00 | -1471.049 eV | 0.47% | 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.