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) | 14.575 | 9.909 | 14.522 | 90.00 | 115.11 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.510 | 9.905 | 14.444 | 90.00 | 114.97 | 90.00 | -1267.500 eV | 0.18% | Download CIF |
| MACE-OFF | P21/c (14) | 14.350 | 9.662 | 14.477 | 90.00 | 114.42 | 90.00 | -149582.176 kJ/mol | 0.79% | Download CIF |
| UMA Best | P21/c (14) | 14.580 | 9.912 | 14.526 | 90.00 | 115.10 | 90.00 | -1263.815 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.241 | 9.972 | 14.401 | 90.00 | 114.91 | 90.00 | -1267.463 eV | 0.64% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.856 | 9.729 | 14.609 | 90.00 | 114.92 | 90.00 | -149582.257 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.249 | 10.004 | 14.481 | 90.00 | 114.42 | 90.00 | -1263.639 eV | 0.64% | 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.