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) | 18.957 | 7.112 | 26.086 | 90.00 | 114.49 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 18.512 | 6.877 | 24.918 | 90.00 | 113.21 | 90.00 | -2129.101 eV | 1.80% | Download CIF |
| MACE-OFF | P21/c (14) | 18.502 | 6.874 | 25.316 | 90.00 | 112.66 | 90.00 | -219468.295 kJ/mol | 1.62% | Download CIF |
| UMA Best | P21/c (14) | 18.868 | 7.030 | 25.878 | 90.00 | 113.82 | 90.00 | -2116.012 eV | 0.46% | Download CIF |
| GAFF+MACE | P21/c (14) | 18.503 | 6.858 | 24.517 | 90.00 | 111.83 | 90.00 | -2129.169 eV | 2.24% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 17.995 | 6.867 | 25.287 | 90.00 | 112.62 | 90.00 | -219468.722 kJ/mol | 2.10% | Download CIF |
| GAFF+UMA | P21/c (14) | 18.537 | 7.027 | 25.779 | 90.00 | 113.81 | 90.00 | -2116.067 eV | 0.83% | 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.