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) | 5.647 | 15.192 | 22.264 | 90.00 | 102.12 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.474 | 15.198 | 21.410 | 90.00 | 100.64 | 90.00 | -1262.346 eV | 1.29% | Download CIF |
| MACE-OFF | P21/c (14) | 5.439 | 15.032 | 21.833 | 90.00 | 100.95 | 90.00 | -133304.522 kJ/mol | 1.22% | Download CIF |
| UMA Best | P21/c (14) | 5.603 | 15.204 | 22.231 | 90.00 | 102.13 | 90.00 | -1255.967 eV | 0.17% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.774 | 14.755 | 21.703 | 90.00 | 100.39 | 90.00 | -1261.867 eV | 1.43% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.769 | 14.214 | 22.041 | 90.00 | 101.47 | 90.00 | -133304.463 kJ/mol | 1.66% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.796 | 14.683 | 22.206 | 90.00 | 102.86 | 90.00 | -1255.906 eV | 1.11% | 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.