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 | P-1 (2) | 7.981 | 9.136 | 11.459 | 84.93 | 71.11 | 84.08 | - | - | Download CIF |
| MACE | P-1 (2) | 7.886 | 8.924 | 11.042 | 85.38 | 71.13 | 83.76 | -533.782 eV | 1.26% | Download CIF |
| MACE-OFF | P-1 (2) | 7.795 | 9.058 | 11.167 | 84.98 | 70.99 | 83.30 | -55334.320 kJ/mol | 1.04% | Download CIF |
| UMA Best | P-1 (2) | 7.984 | 9.141 | 11.465 | 84.95 | 71.09 | 84.10 | -530.801 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.281 | 8.859 | 10.884 | 85.89 | 68.45 | 82.53 | -533.824 eV | 2.45% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.757 | 8.842 | 11.692 | 93.17 | 109.21 | 94.78 | -55334.200 kJ/mol | 6.62% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.930 | 8.953 | 11.819 | 84.36 | 70.80 | 85.69 | -530.733 eV | 1.19% | 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.