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) | 5.627 | 8.144 | 20.853 | 90.00 | 99.02 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.554 | 7.389 | 22.077 | 90.00 | 97.76 | 90.00 | -677.503 eV | 2.86% | Download CIF |
| MACE-OFF | P21/c (14) | 5.534 | 8.025 | 20.882 | 90.00 | 101.07 | 90.00 | -88582.463 kJ/mol | 0.73% | Download CIF |
| UMA Best | P21/c (14) | 5.625 | 8.146 | 20.879 | 90.00 | 99.01 | 90.00 | -674.255 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.887 | 6.988 | 21.878 | 90.00 | 96.96 | 90.00 | -677.570 eV | 4.14% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.406 | 8.245 | 21.124 | 90.00 | 103.13 | 90.00 | -88582.495 kJ/mol | 1.46% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.666 | 7.900 | 21.280 | 90.00 | 97.42 | 90.00 | -674.249 eV | 1.10% | 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.