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) | 8.494 | 8.684 | 10.019 | 70.66 | 81.94 | 64.19 | - | - | Download CIF |
| MACE | P-1 (2) | 8.094 | 8.676 | 9.637 | 74.27 | 82.56 | 65.60 | -423.264 eV | 1.96% | Download CIF |
| MACE-OFF | P-1 (2) | 8.307 | 8.640 | 9.614 | 69.23 | 79.76 | 63.92 | -53817.312 kJ/mol | 1.48% | Download CIF |
| UMA Best | P-1 (2) | 8.461 | 8.672 | 9.973 | 70.38 | 81.74 | 64.04 | -421.183 eV | 0.22% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.899 | 8.974 | 9.512 | 79.06 | 78.39 | 65.30 | -423.264 eV | 3.78% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.272 | 8.655 | 9.601 | 69.62 | 78.95 | 63.75 | -53817.305 kJ/mol | 1.60% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.394 | 8.732 | 9.872 | 71.06 | 80.29 | 63.88 | -421.158 eV | 0.75% | 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.