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) | 10.097 | 10.387 | 13.134 | 99.62 | 101.52 | 116.23 | - | - | Download CIF |
| MACE | P-1 (2) | 10.053 | 10.307 | 13.010 | 99.12 | 101.95 | 116.11 | -775.360 eV | 0.46% | Download CIF |
| MACE-OFF | P-1 (2) | 9.930 | 10.228 | 12.973 | 100.07 | 101.74 | 116.38 | -86215.950 kJ/mol | 0.81% | Download CIF |
| UMA Best | P-1 (2) | 10.101 | 10.393 | 13.141 | 99.64 | 101.50 | 116.24 | -772.591 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.139 | 10.369 | 12.881 | 99.09 | 102.21 | 117.47 | -775.346 eV | 0.64% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.909 | 10.280 | 13.032 | 100.45 | 101.42 | 117.99 | -86215.957 kJ/mol | 0.86% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.083 | 10.515 | 13.042 | 100.73 | 100.13 | 117.54 | -772.584 eV | 0.70% | 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.