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) | 12.565 | 14.360 | 12.220 | 90.00 | 100.20 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.202 | 14.018 | 11.968 | 90.00 | 100.03 | 90.00 | -1476.061 eV | 1.24% | Download CIF |
| MACE-OFF | P21/c (14) | 12.228 | 14.122 | 11.809 | 90.00 | 100.46 | 90.00 | -160112.554 kJ/mol | 1.31% | Download CIF |
| UMA Best | P21/c (14) | 12.475 | 14.393 | 12.106 | 90.00 | 100.88 | 90.00 | -1470.346 eV | 0.38% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.157 | 13.728 | 12.416 | 90.00 | 103.66 | 90.00 | -1475.936 eV | 1.86% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.207 | 13.810 | 12.142 | 90.00 | 103.27 | 90.00 | -160112.463 kJ/mol | 1.50% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.521 | 13.873 | 12.450 | 90.00 | 103.11 | 90.00 | -1470.001 eV | 1.21% | 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.