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) | 24.566 | 9.032 | 15.823 | 90.00 | 109.01 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 24.665 | 8.782 | 15.825 | 90.00 | 109.01 | 90.00 | -2257.997 eV | 0.53% | Download CIF |
| MACE-OFF | C2/c (15) | 24.400 | 8.754 | 15.798 | 90.00 | 109.02 | 90.00 | -233353.090 kJ/mol | 0.65% | Download CIF |
| UMA Best | C2/c (15) | 24.570 | 9.033 | 15.826 | 90.00 | 109.01 | 90.00 | -2251.222 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 24.742 | 8.752 | 15.839 | 90.00 | 110.10 | 90.00 | -2258.380 eV | 0.75% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 25.059 | 8.670 | 15.621 | 90.00 | 110.18 | 90.00 | -233353.046 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | C2/c (15) | 25.076 | 8.875 | 15.727 | 90.00 | 110.28 | 90.00 | -2251.081 eV | 0.85% | 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.