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) | 7.942 | 10.334 | 19.787 | 90.00 | 92.16 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.852 | 10.431 | 19.352 | 90.00 | 93.17 | 90.00 | -1184.478 eV | 0.80% | Download CIF |
| MACE-OFF | P21 (4) | 7.747 | 10.223 | 19.481 | 90.00 | 91.79 | 90.00 | -113127.030 kJ/mol | 0.88% | Download CIF |
| UMA Best | P21 (4) | 7.943 | 10.335 | 19.794 | 90.00 | 92.16 | 90.00 | -1177.760 eV | 0.01% | Download CIF |
| GAFF+MACE | P21 (4) | 7.835 | 10.423 | 19.415 | 90.00 | 93.33 | 90.00 | -1184.480 eV | 0.79% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.774 | 10.298 | 19.478 | 90.00 | 92.07 | 90.00 | -113127.005 kJ/mol | 0.68% | Download CIF |
| GAFF+UMA | P21 (4) | 7.921 | 10.339 | 19.858 | 90.00 | 92.64 | 90.00 | -1177.712 eV | 0.16% | 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.