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/c (14) | 15.002 | 7.418 | 42.775 | 90.00 | 99.81 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.857 | 7.818 | 42.599 | 90.00 | 99.78 | 90.00 | -3379.786 eV | 1.13% | Download CIF |
| MACE-OFF Best | P21/c (14) | 14.877 | 7.356 | 42.462 | 90.00 | 100.17 | 90.00 | -381518.766 kJ/mol | 0.43% | Download CIF |
| UMA | P21/c (14) | 15.100 | 7.601 | 42.891 | 90.00 | 99.65 | 90.00 | -3376.772 eV | 0.58% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.187 | 8.238 | 40.036 | 90.00 | 102.21 | 90.00 | -3379.390 eV | 3.34% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.389 | 7.798 | 40.323 | 90.00 | 103.00 | 90.00 | -381518.114 kJ/mol | 2.53% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.414 | 8.108 | 40.308 | 90.00 | 102.50 | 90.00 | -3375.878 eV | 3.22% | 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.