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) | 10.390 | 16.287 | 13.002 | 90.00 | 124.56 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.762 | 15.521 | 12.395 | 90.00 | 123.42 | 90.00 | -1218.365 eV | 2.26% | Download CIF |
| MACE-OFF | P21/c (14) | 10.088 | 15.011 | 12.835 | 90.00 | 121.92 | 90.00 | -132602.570 kJ/mol | 2.25% | Download CIF |
| UMA Best | P21/c (14) | 10.386 | 15.826 | 12.852 | 90.00 | 123.38 | 90.00 | -1212.563 eV | 0.78% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.161 | 14.675 | 12.396 | 90.00 | 120.91 | 90.00 | -1218.337 eV | 4.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.573 | 14.687 | 12.806 | 90.00 | 121.35 | 90.00 | -132602.189 kJ/mol | 2.48% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.782 | 15.308 | 12.731 | 90.00 | 122.43 | 90.00 | -1212.414 eV | 2.18% | 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.