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 | P212121 (19) | 5.800 | 11.991 | 41.103 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.797 | 11.962 | 41.035 | 90.00 | 90.00 | 90.00 | -1808.774 eV | 0.08% | Download CIF |
| MACE-OFF | P212121 (19) | 5.720 | 11.856 | 40.780 | 90.00 | 90.00 | 90.00 | -248152.923 kJ/mol | 0.55% | Download CIF |
| UMA Best | P212121 (19) | 5.801 | 11.994 | 41.117 | 90.00 | 90.00 | 90.00 | -1803.287 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.867 | 12.189 | 38.897 | 90.00 | 90.00 | 90.00 | -1809.008 eV | 1.37% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.731 | 12.320 | 39.126 | 90.00 | 90.00 | 90.00 | -248152.728 kJ/mol | 1.46% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.802 | 12.390 | 39.881 | 90.00 | 90.00 | 90.00 | -1803.107 eV | 1.06% | 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.