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) | 6.252 | 16.780 | 19.011 | 90.00 | 99.97 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.126 | 16.362 | 19.218 | 90.00 | 101.40 | 90.00 | -1430.064 eV | 1.06% | Download CIF |
| MACE-OFF | P21/c (14) | 6.089 | 16.481 | 18.612 | 90.00 | 99.30 | 90.00 | -142008.274 kJ/mol | 1.14% | Download CIF |
| UMA Best | P21/c (14) | 6.253 | 16.784 | 19.014 | 90.00 | 99.98 | 90.00 | -1424.330 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.212 | 16.526 | 18.909 | 90.00 | 101.88 | 90.00 | -1429.532 eV | 0.62% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.151 | 16.434 | 18.810 | 90.00 | 100.89 | 90.00 | -142008.187 kJ/mol | 0.87% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.297 | 16.596 | 19.052 | 90.00 | 100.81 | 90.00 | -1424.224 eV | 0.42% | 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.