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 | Pna21 (33) | 6.999 | 21.761 | 11.481 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 6.921 | 21.494 | 11.438 | 90.00 | 90.00 | 90.00 | -1165.377 eV | 0.45% | Download CIF |
| MACE-OFF | Pna21 (33) | 6.889 | 21.689 | 11.274 | 90.00 | 90.00 | 90.00 | -126987.830 kJ/mol | 0.62% | Download CIF |
| UMA Best | Pna21 (33) | 6.995 | 21.750 | 11.473 | 90.00 | 90.00 | 90.00 | -1159.809 eV | 0.03% | Download CIF |
| GAFF+MACE | Pna21 (33) | 6.718 | 21.328 | 11.707 | 90.00 | 90.00 | 90.00 | -1165.405 eV | 1.33% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 6.723 | 21.689 | 11.370 | 90.00 | 90.00 | 90.00 | -126987.813 kJ/mol | 0.87% | Download CIF |
| GAFF+UMA | Pna21 (33) | 6.712 | 21.490 | 11.751 | 90.00 | 90.00 | 90.00 | -1159.746 eV | 1.28% | 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.