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) | 12.583 | 16.028 | 9.078 | 90.00 | 102.39 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.383 | 15.744 | 9.050 | 90.00 | 101.55 | 90.00 | -1126.955 eV | 0.69% | Download CIF |
| MACE-OFF | P21/c (14) | 12.607 | 15.996 | 8.755 | 90.00 | 104.19 | 90.00 | -152669.882 kJ/mol | 0.83% | Download CIF |
| UMA Best | P21/c (14) | 12.594 | 16.038 | 9.083 | 90.00 | 102.44 | 90.00 | -1124.127 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.024 | 15.304 | 7.275 | 90.00 | 93.00 | 90.00 | -1127.474 eV | 8.16% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.274 | 16.151 | 7.376 | 90.00 | 96.62 | 90.00 | -152670.038 kJ/mol | 6.03% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.967 | 16.197 | 7.441 | 90.00 | 93.58 | 90.00 | -1124.031 eV | 7.15% | 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.