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) | 14.586 | 5.002 | 19.894 | 90.00 | 102.40 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.016 | 5.399 | 19.478 | 90.00 | 103.67 | 90.00 | -965.168 eV | 2.44% | Download CIF |
| MACE-OFF | P21/c (14) | 14.416 | 4.912 | 19.472 | 90.00 | 104.95 | 90.00 | -113899.897 kJ/mol | 1.08% | Download CIF |
| UMA Best | P21/c (14) | 14.559 | 4.982 | 19.846 | 90.00 | 102.47 | 90.00 | -963.607 eV | 0.14% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.032 | 5.415 | 19.438 | 90.00 | 103.76 | 90.00 | -965.169 eV | 2.52% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.450 | 4.946 | 19.367 | 90.00 | 105.67 | 90.00 | -113899.903 kJ/mol | 1.09% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.642 | 4.957 | 19.747 | 90.00 | 102.64 | 90.00 | -963.612 eV | 0.36% | 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.