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 | C2/c (15) | 12.818 | 4.846 | 18.247 | 90.00 | 100.49 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 12.280 | 4.877 | 18.637 | 90.00 | 97.60 | 90.00 | -742.412 eV | 1.43% | Download CIF |
| MACE-OFF | C2/c (15) | 12.746 | 4.624 | 18.599 | 90.00 | 103.72 | 90.00 | -121437.373 kJ/mol | 1.48% | Download CIF |
| UMA Best | C2/c (15) | 12.799 | 4.877 | 18.319 | 90.00 | 100.17 | 90.00 | -741.214 eV | 0.22% | Download CIF |
| GAFF+MACE | C2/c (15) | 12.288 | 4.850 | 18.690 | 90.00 | 96.51 | 90.00 | -742.389 eV | 1.47% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 12.747 | 4.614 | 18.642 | 90.00 | 103.58 | 90.00 | -121437.370 kJ/mol | 1.54% | Download CIF |
| GAFF+UMA | C2/c (15) | 12.691 | 4.950 | 18.363 | 90.00 | 98.68 | 90.00 | -741.215 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.