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) | 11.463 | 17.645 | 12.441 | 90.00 | 113.20 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.419 | 17.082 | 11.706 | 90.00 | 110.92 | 90.00 | -1528.101 eV | 1.79% | Download CIF |
| MACE-OFF | P21/c (14) | 11.278 | 17.033 | 12.267 | 90.00 | 111.64 | 90.00 | -142365.312 kJ/mol | 1.22% | Download CIF |
| UMA Best | P21/c (14) | 11.442 | 17.395 | 12.355 | 90.00 | 112.44 | 90.00 | -1521.040 eV | 0.45% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.443 | 17.088 | 11.669 | 90.00 | 110.82 | 90.00 | -1528.101 eV | 1.81% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.181 | 16.896 | 12.172 | 90.00 | 111.17 | 90.00 | -142365.402 kJ/mol | 1.67% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.304 | 17.241 | 12.396 | 90.00 | 112.31 | 90.00 | -1521.020 eV | 0.76% | 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.