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) | 16.582 | 9.810 | 14.674 | 90.00 | 107.27 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.225 | 9.390 | 14.367 | 90.00 | 106.45 | 90.00 | -1466.209 eV | 1.50% | Download CIF |
| MACE-OFF | P21/c (14) | 16.457 | 9.456 | 14.216 | 90.00 | 107.50 | 90.00 | -166439.297 kJ/mol | 1.27% | Download CIF |
| UMA Best | P21/c (14) | 16.610 | 9.763 | 14.577 | 90.00 | 107.29 | 90.00 | -1460.240 eV | 0.22% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.447 | 9.341 | 14.144 | 90.00 | 106.54 | 90.00 | -1466.153 eV | 1.60% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.532 | 9.420 | 14.066 | 90.00 | 105.89 | 90.00 | -166439.239 kJ/mol | 1.53% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.806 | 9.579 | 14.333 | 90.00 | 105.30 | 90.00 | -1459.903 eV | 1.19% | 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.