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) | 8.813 | 12.699 | 16.728 | 90.00 | 113.51 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.708 | 12.425 | 16.325 | 90.00 | 115.35 | 90.00 | -1052.543 eV | 1.13% | Download CIF |
| MACE-OFF | P21/c (14) | 8.520 | 12.413 | 16.162 | 90.00 | 111.58 | 90.00 | -163780.924 kJ/mol | 1.67% | Download CIF |
| UMA | P21/c (14) | 8.765 | 12.777 | 16.811 | 90.00 | 113.58 | 90.00 | -1046.529 eV | 0.28% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.701 | 12.435 | 16.344 | 90.00 | 115.38 | 90.00 | -1052.534 eV | 1.11% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.832 | 12.152 | 16.547 | 90.00 | 112.12 | 90.00 | -164643.118 kJ/mol | 1.06% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 8.788 | 12.739 | 16.811 | 90.00 | 113.21 | 90.00 | -1046.531 eV | 0.21% | 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.