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) | 13.416 | 15.623 | 13.147 | 90.00 | 107.59 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.976 | 15.085 | 13.223 | 90.00 | 106.43 | 90.00 | -1663.517 eV | 1.32% | Download CIF |
| MACE-OFF | P21/c (14) | 13.157 | 15.432 | 12.918 | 90.00 | 109.99 | 90.00 | -157986.814 kJ/mol | 1.04% | Download CIF |
| UMA Best | P21/c (14) | 13.243 | 15.551 | 13.240 | 90.00 | 108.16 | 90.00 | -1657.371 eV | 0.46% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.659 | 15.259 | 12.585 | 90.00 | 106.58 | 90.00 | -1663.122 eV | 1.50% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.852 | 15.258 | 12.390 | 90.00 | 109.13 | 90.00 | -157986.984 kJ/mol | 2.03% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.913 | 15.428 | 12.691 | 90.00 | 107.47 | 90.00 | -1657.211 eV | 1.42% | 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.