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) | 29.177 | 6.073 | 18.012 | 90.00 | 101.23 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 28.430 | 6.123 | 17.081 | 90.00 | 101.63 | 90.00 | -2101.241 eV | 1.46% | Download CIF |
| MACE-OFF | C2/c (15) | 28.109 | 5.808 | 17.436 | 90.00 | 99.27 | 90.00 | -204524.075 kJ/mol | 2.05% | Download CIF |
| UMA Best | C2/c (15) | 29.144 | 6.063 | 17.920 | 90.00 | 101.32 | 90.00 | -2097.427 eV | 0.14% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.947 | 14.570 | 17.171 | 99.54 | 90.00 | 101.77 | -1050.576 eV | 40.38% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.865 | 14.509 | 17.467 | 99.52 | 90.00 | 101.66 | -102261.946 kJ/mol | 39.97% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.948 | 14.814 | 17.670 | 99.67 | 90.00 | 101.58 | -1048.595 eV | 40.58% | 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.