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) | 10.010 | 10.641 | 10.743 | 83.16 | 75.63 | 62.66 | - | - | Download CIF |
| MACE | P-1 (2) | 9.805 | 10.612 | 10.650 | 82.69 | 75.55 | 62.56 | -664.379 eV | 0.59% | Download CIF |
| MACE-OFF | P-1 (2) | 9.609 | 10.370 | 10.473 | 80.88 | 72.76 | 64.03 | -64674.665 kJ/mol | 2.11% | Download CIF |
| UMA Best | P-1 (2) | 9.971 | 10.609 | 10.716 | 83.08 | 75.55 | 62.78 | -662.424 eV | 0.18% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.705 | 10.398 | 10.820 | 86.49 | 66.36 | 72.39 | -664.287 eV | 3.08% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.611 | 10.320 | 10.747 | 86.70 | 64.82 | 71.94 | -64674.576 kJ/mol | 3.36% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.955 | 10.448 | 10.973 | 86.02 | 64.57 | 72.74 | -662.302 eV | 2.97% | 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.