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) | 16.474 | 13.189 | 15.113 | 90.00 | 98.03 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.428 | 13.057 | 15.773 | 90.00 | 92.36 | 90.00 | -2154.786 eV | 2.48% | Download CIF |
| MACE-OFF | P21/c (14) | 15.724 | 12.990 | 14.652 | 90.00 | 98.01 | 90.00 | -251870.946 kJ/mol | 1.52% | Download CIF |
| UMA Best | P21/c (14) | 16.476 | 13.194 | 15.116 | 90.00 | 98.04 | 90.00 | -2148.022 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.409 | 13.004 | 15.822 | 90.00 | 92.35 | 90.00 | -2154.600 eV | 2.62% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.391 | 12.988 | 14.936 | 90.00 | 96.83 | 90.00 | -251871.007 kJ/mol | 1.66% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.124 | 13.157 | 15.383 | 90.00 | 96.85 | 90.00 | -2147.731 eV | 0.80% | 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.