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) | 15.191 | 25.691 | 7.494 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 14.486 | 25.975 | 7.199 | 90.00 | 90.00 | 90.00 | -1921.663 eV | 1.61% | Download CIF |
| MACE-OFF | Pna21 (33) | 15.068 | 24.977 | 7.263 | 90.00 | 90.00 | 90.00 | -235890.552 kJ/mol | 1.11% | Download CIF |
| UMA Best | Pna21 (33) | 15.193 | 25.696 | 7.495 | 90.00 | 90.00 | 90.00 | -1912.694 eV | 0.01% | Download CIF |
| GAFF+MACE | Pna21 (33) | 14.490 | 26.019 | 7.147 | 90.00 | 90.00 | 90.00 | -1921.704 eV | 1.75% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 14.996 | 26.911 | 6.887 | 90.00 | 90.00 | 90.00 | -235889.495 kJ/mol | 2.35% | Download CIF |
| GAFF+UMA | Pna21 (33) | 15.117 | 26.869 | 7.100 | 90.00 | 90.00 | 90.00 | -1912.239 eV | 1.72% | 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.