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) | 9.097 | 8.168 | 26.309 | 90.00 | 108.99 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.111 | 8.243 | 26.599 | 90.00 | 108.48 | 90.00 | -1268.044 eV | 0.41% | Download CIF |
| MACE-OFF | P21/c (14) | 8.894 | 8.207 | 25.746 | 90.00 | 108.96 | 90.00 | -126972.788 kJ/mol | 0.81% | Download CIF |
| UMA Best | P21/c (14) | 9.101 | 8.173 | 26.320 | 90.00 | 109.01 | 90.00 | -1262.905 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.565 | 7.067 | 27.842 | 90.00 | 99.66 | 90.00 | -1267.097 eV | 4.94% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.485 | 7.074 | 27.235 | 90.00 | 102.00 | 90.00 | -126971.213 kJ/mol | 4.18% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.673 | 7.151 | 27.332 | 90.00 | 99.08 | 90.00 | -1261.614 eV | 4.69% | 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.