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) | 7.668 | 9.375 | 10.189 | 90.00 | 95.62 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.540 | 9.374 | 10.052 | 90.00 | 94.16 | 90.00 | -511.732 eV | 0.64% | Download CIF |
| MACE-OFF | P21 (4) | 7.561 | 8.959 | 10.223 | 90.00 | 96.31 | 90.00 | -55936.352 kJ/mol | 1.09% | Download CIF |
| UMA Best | P21 (4) | 7.675 | 9.379 | 10.201 | 90.00 | 95.57 | 90.00 | -509.559 eV | 0.05% | Download CIF |
| GAFF+MACE | P21 (4) | 7.466 | 9.335 | 10.116 | 90.00 | 97.17 | 90.00 | -511.606 eV | 0.77% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.681 | 8.826 | 10.191 | 90.00 | 99.34 | 90.00 | -55936.272 kJ/mol | 1.35% | Download CIF |
| GAFF+UMA | P21 (4) | 7.784 | 9.171 | 10.249 | 90.00 | 99.25 | 90.00 | -509.470 eV | 1.05% | 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.