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) | 10.497 | 21.402 | 15.789 | 90.00 | 128.93 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.488 | 21.124 | 15.194 | 90.00 | 129.51 | 90.00 | -1818.507 eV | 0.91% | Download CIF |
| MACE-OFF | P21/c (14) | 10.452 | 21.210 | 15.038 | 90.00 | 129.58 | 90.00 | -203548.030 kJ/mol | 1.07% | Download CIF |
| UMA Best | P21/c (14) | 10.510 | 21.370 | 15.344 | 90.00 | 129.11 | 90.00 | -1815.454 eV | 0.53% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.424 | 21.137 | 14.816 | 90.00 | 127.47 | 90.00 | -1818.470 eV | 1.48% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.286 | 21.177 | 14.468 | 90.00 | 126.83 | 90.00 | -203548.067 kJ/mol | 2.10% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.424 | 21.463 | 14.867 | 90.00 | 126.19 | 90.00 | -1815.311 eV | 1.39% | 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.