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) | 10.566 | 14.774 | 7.896 | 90.00 | 94.43 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.033 | 15.354 | 7.905 | 90.00 | 94.47 | 90.00 | -869.039 eV | 1.52% | Download CIF |
| MACE-OFF | P21/c (14) | 10.472 | 14.470 | 7.795 | 90.00 | 93.93 | 90.00 | -91487.453 kJ/mol | 0.75% | Download CIF |
| UMA Best | P21/c (14) | 10.542 | 14.701 | 7.896 | 90.00 | 94.23 | 90.00 | -865.374 eV | 0.14% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.057 | 15.334 | 7.892 | 90.00 | 94.46 | 90.00 | -869.032 eV | 1.44% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.768 | 13.955 | 7.836 | 90.00 | 96.24 | 90.00 | -91487.293 kJ/mol | 1.54% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.901 | 14.288 | 7.944 | 90.00 | 96.20 | 90.00 | -865.157 eV | 1.34% | 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.