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) | 11.867 | 16.680 | 10.703 | 90.00 | 99.12 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.760 | 16.545 | 10.646 | 90.00 | 99.06 | 90.00 | -1358.708 eV | 0.38% | Download CIF |
| MACE-OFF | P21/c (14) | 11.570 | 16.403 | 10.488 | 90.00 | 100.51 | 90.00 | -137544.016 kJ/mol | 1.16% | Download CIF |
| UMA Best | P21/c (14) | 11.857 | 16.636 | 10.658 | 90.00 | 99.75 | 90.00 | -1355.150 eV | 0.19% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.983 | 16.498 | 10.420 | 90.00 | 101.06 | 90.00 | -1358.607 eV | 0.97% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.158 | 16.776 | 10.033 | 90.00 | 95.27 | 90.00 | -137542.869 kJ/mol | 1.91% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.447 | 17.065 | 10.152 | 90.00 | 92.16 | 90.00 | -1353.511 eV | 2.70% | 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.