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) | 7.588 | 7.963 | 16.989 | 83.87 | 79.62 | 64.22 | - | - | Download CIF |
| MACE | P-1 (2) | 7.541 | 7.868 | 16.882 | 84.51 | 80.23 | 63.83 | -596.288 eV | 0.56% | Download CIF |
| MACE-OFF | P-1 (2) | 7.082 | 7.251 | 16.404 | 94.28 | 92.61 | 118.87 | -74767.193 kJ/mol | 10.40% | Download CIF |
| UMA Best | P-1 (2) | 7.587 | 7.959 | 16.981 | 83.84 | 79.61 | 64.17 | -594.169 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.528 | 7.814 | 16.920 | 84.68 | 79.88 | 62.95 | -596.474 eV | 0.73% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.298 | 7.932 | 16.641 | 88.26 | 79.21 | 65.28 | -75305.940 kJ/mol | 1.59% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.534 | 7.949 | 17.018 | 83.59 | 78.86 | 63.76 | -594.180 eV | 0.31% | 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.