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 | P21 (4) | 7.119 | 7.052 | 18.473 | 90.00 | 93.85 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.916 | 6.967 | 18.078 | 90.00 | 94.73 | 90.00 | -610.879 eV | 1.11% | Download CIF |
| MACE-OFF | P21 (4) | 6.875 | 6.733 | 18.350 | 90.00 | 94.97 | 90.00 | -70616.833 kJ/mol | 1.54% | Download CIF |
| UMA Best | P21 (4) | 7.125 | 7.052 | 18.490 | 90.00 | 93.88 | 90.00 | -609.555 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 6.859 | 6.932 | 18.147 | 90.00 | 95.19 | 90.00 | -610.869 eV | 1.31% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.818 | 6.707 | 18.604 | 90.00 | 95.39 | 90.00 | -70616.821 kJ/mol | 1.78% | Download CIF |
| GAFF+UMA | P21 (4) | 6.767 | 7.007 | 19.148 | 90.00 | 94.17 | 90.00 | -609.425 eV | 1.57% | 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.