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) | 8.216 | 11.916 | 18.350 | 90.00 | 115.96 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.078 | 11.898 | 18.057 | 90.00 | 115.41 | 90.00 | -1064.105 eV | 0.62% | Download CIF |
| MACE-OFF | P21/c (14) | 8.093 | 12.209 | 17.596 | 90.00 | 116.79 | 90.00 | -134402.165 kJ/mol | 1.42% | Download CIF |
| UMA Best | P21/c (14) | 8.236 | 11.941 | 18.385 | 90.00 | 115.93 | 90.00 | -1056.669 eV | 0.11% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.084 | 11.907 | 18.059 | 90.00 | 115.57 | 90.00 | -1064.102 eV | 0.58% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.108 | 12.074 | 17.677 | 90.00 | 116.37 | 90.00 | -134402.149 kJ/mol | 1.09% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.293 | 11.936 | 18.343 | 90.00 | 116.10 | 90.00 | -1056.621 eV | 0.20% | 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.