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 (4) | 6.682 | 7.436 | 16.416 | 90.00 | 99.95 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.682 | 7.451 | 16.406 | 90.00 | 100.03 | 90.00 | -578.095 eV | 0.05% | Download CIF |
| MACE-OFF | P21 (4) | 6.528 | 7.261 | 16.011 | 90.00 | 100.10 | 90.00 | -61573.627 kJ/mol | 1.20% | Download CIF |
| UMA Best | P21 (4) | 6.688 | 7.443 | 16.426 | 90.00 | 99.96 | 90.00 | -577.458 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 6.559 | 7.395 | 16.475 | 90.00 | 99.16 | 90.00 | -578.051 eV | 0.53% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.472 | 7.189 | 16.085 | 90.00 | 99.69 | 90.00 | -61573.593 kJ/mol | 1.44% | Download CIF |
| GAFF+UMA | P21 (4) | 6.651 | 7.352 | 16.570 | 90.00 | 98.51 | 90.00 | -577.440 eV | 0.56% | 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.