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) | 6.791 | 8.976 | 11.373 | 88.75 | 73.21 | 79.06 | - | - | Download CIF |
| MACE | P-1 (2) | 6.509 | 8.793 | 11.665 | 85.63 | 74.46 | 79.72 | -449.642 eV | 1.93% | Download CIF |
| MACE-OFF | P-1 (2) | 6.551 | 8.482 | 11.535 | 84.85 | 75.14 | 77.90 | -49843.109 kJ/mol | 2.39% | Download CIF |
| UMA Best | P-1 (2) | 6.794 | 8.984 | 11.382 | 88.81 | 73.20 | 79.06 | -447.893 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.561 | 9.888 | 10.273 | 87.23 | 76.05 | 86.59 | -449.575 eV | 4.97% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.622 | 9.357 | 10.310 | 91.57 | 104.33 | 94.65 | -49843.011 kJ/mol | 7.27% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.823 | 10.039 | 10.254 | 87.79 | 75.34 | 85.39 | -447.832 eV | 4.56% | 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.