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 | P1 (1) | 10.328 | 11.605 | 14.796 | 70.00 | 86.37 | 76.19 | - | - | Download CIF |
| MACE | P1 (1) | 10.339 | 11.301 | 14.083 | 106.81 | 90.18 | 102.69 | -1079.127 eV | 7.47% | Download CIF |
| MACE-OFF | P1 (1) | 10.172 | 11.372 | 14.465 | 71.23 | 88.27 | 77.19 | -120338.439 kJ/mol | 1.34% | Download CIF |
| UMA Best | P1 (1) | 10.330 | 11.610 | 14.802 | 70.02 | 86.39 | 76.20 | -1075.988 eV | 0.02% | Download CIF |
| GAFF+MACE | P1 (1) | 10.303 | 11.357 | 14.085 | 107.13 | 90.70 | 102.46 | -1079.117 eV | 7.47% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 10.173 | 11.397 | 14.417 | 71.37 | 89.21 | 77.67 | -120338.435 kJ/mol | 1.50% | Download CIF |
| GAFF+UMA | P1 (1) | 10.299 | 11.654 | 14.665 | 70.41 | 88.33 | 77.24 | -1075.943 eV | 0.58% | 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.