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) | 9.267 | 10.069 | 10.940 | 90.00 | 111.35 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.535 | 10.218 | 10.617 | 90.00 | 110.39 | 90.00 | -620.687 eV | 1.31% | Download CIF |
| MACE-OFF | P21/c (14) | 9.069 | 9.862 | 10.661 | 90.00 | 112.25 | 90.00 | -67761.900 kJ/mol | 1.20% | Download CIF |
| UMA Best | P21/c (14) | 9.274 | 10.076 | 10.951 | 90.00 | 111.33 | 90.00 | -619.222 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.453 | 9.787 | 10.689 | 90.00 | 103.43 | 90.00 | -620.606 eV | 1.92% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.971 | 9.230 | 10.822 | 90.00 | 100.09 | 90.00 | -67761.605 kJ/mol | 3.14% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.266 | 9.483 | 11.182 | 90.00 | 102.00 | 90.00 | -618.998 eV | 2.21% | 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.