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) | 15.098 | 7.171 | 14.249 | 90.00 | 100.62 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.366 | 7.317 | 14.066 | 90.00 | 98.06 | 90.00 | -1034.788 eV | 1.60% | Download CIF |
| MACE-OFF | P21/c (14) | 15.086 | 7.085 | 13.884 | 90.00 | 100.61 | 90.00 | -110361.969 kJ/mol | 0.64% | Download CIF |
| UMA Best | P21/c (14) | 15.109 | 7.171 | 14.252 | 90.00 | 100.62 | 90.00 | -1030.693 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.347 | 7.373 | 13.968 | 90.00 | 97.59 | 90.00 | -1034.793 eV | 1.91% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.253 | 6.997 | 13.754 | 90.00 | 100.79 | 90.00 | -110362.006 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.125 | 7.145 | 14.202 | 90.00 | 100.53 | 90.00 | -1030.696 eV | 0.15% | 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.