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 | P1 (1) | 7.236 | 9.251 | 9.850 | 95.03 | 105.03 | 102.96 | - | - | Download CIF |
| MACE | P1 (1) | 7.126 | 8.774 | 9.621 | 93.88 | 105.75 | 102.40 | -391.216 eV | 1.72% | Download CIF |
| MACE-OFF | P1 (1) | 7.127 | 8.708 | 9.441 | 90.58 | 105.53 | 101.16 | -45805.104 kJ/mol | 2.55% | Download CIF |
| UMA | P1 (1) | 7.208 | 9.042 | 9.816 | 94.83 | 105.33 | 102.45 | -389.761 eV | 0.59% | Download CIF |
| GAFF+MACE | P1 (1) | 7.165 | 8.499 | 9.842 | 92.10 | 107.18 | 102.06 | -391.217 eV | 2.08% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 7.079 | 8.769 | 9.727 | 94.84 | 105.97 | 101.52 | -46315.010 kJ/mol | 1.68% | Download CIF |
| GAFF+UMA Best | P1 (1) | 7.224 | 9.157 | 9.806 | 95.05 | 105.10 | 102.82 | -389.720 eV | 0.29% | 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.