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) | 8.408 | 29.177 | 8.341 | 90.00 | 106.23 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.111 | 29.472 | 8.145 | 90.00 | 103.45 | 90.00 | -1325.296 eV | 1.41% | Download CIF |
| MACE-OFF | P21/c (14) | 8.198 | 28.282 | 8.272 | 90.00 | 107.63 | 90.00 | -137410.258 kJ/mol | 1.19% | Download CIF |
| UMA Best | P21/c (14) | 8.411 | 29.182 | 8.344 | 90.00 | 106.24 | 90.00 | -1322.002 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.141 | 29.257 | 8.173 | 90.00 | 103.74 | 90.00 | -1325.266 eV | 1.14% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.217 | 28.309 | 8.234 | 90.00 | 107.76 | 90.00 | -137410.265 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.304 | 29.178 | 8.314 | 90.00 | 106.74 | 90.00 | -1321.973 eV | 0.31% | 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.