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 | P42/n (86) | 20.859 | 20.859 | 6.045 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | P42/n (86) | 20.860 | 20.860 | 6.040 | 90.00 | 90.00 | 90.00 | -1739.795 eV | 0.01% | Download CIF |
| MACE-OFF | P42/n (86) | 20.700 | 20.700 | 5.992 | 90.00 | 90.00 | 90.00 | -239675.220 kJ/mol | 0.40% | Download CIF |
| UMA | P42/n (86) | 20.890 | 20.890 | 6.053 | 90.00 | 90.00 | 90.00 | -1730.766 eV | 0.07% | Download CIF |
| GAFF+MACE | P42/n (86) | 21.023 | 21.023 | 5.935 | 90.00 | 90.00 | 90.00 | -1739.690 eV | 0.56% | Download CIF |
| GAFF+MACE-OFF | P42/n (86) | 20.795 | 20.795 | 5.915 | 90.00 | 90.00 | 90.00 | -239675.183 kJ/mol | 0.46% | Download CIF |
| GAFF+UMA | P42/n (86) | 21.098 | 21.098 | 5.967 | 90.00 | 90.00 | 90.00 | -1730.633 eV | 0.60% | 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.