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) | 4.887 | 8.832 | 42.133 | 91.26 | 90.55 | 92.29 | - | - | Download CIF |
| MACE Best | P-1 (2) | 4.925 | 8.885 | 42.001 | 91.02 | 90.21 | 92.45 | -1295.702 eV | 0.35% | Download CIF |
| MACE-OFF | P-1 (2) | 4.936 | 9.160 | 41.577 | 92.05 | 91.73 | 92.54 | -125374.740 kJ/mol | 1.21% | Download CIF |
| UMA | P-1 (2) | 5.044 | 9.144 | 42.173 | 92.26 | 90.16 | 92.95 | -1292.732 eV | 1.33% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.322 | 9.072 | 38.641 | 90.27 | 93.35 | 94.35 | -1295.560 eV | 3.86% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.261 | 9.140 | 37.936 | 92.01 | 91.27 | 94.18 | -125375.427 kJ/mol | 3.83% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.112 | 9.122 | 42.006 | 89.39 | 89.43 | 88.00 | -1292.911 eV | 2.04% | 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.