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) | 9.706 | 10.755 | 10.901 | 76.18 | 77.08 | 72.11 | - | - | Download CIF |
| MACE | P-1 (2) | 9.490 | 10.401 | 10.761 | 76.58 | 75.81 | 72.37 | -649.430 eV | 1.31% | Download CIF |
| MACE-OFF | P-1 (2) | 9.454 | 10.390 | 10.537 | 75.80 | 75.09 | 68.26 | -74857.179 kJ/mol | 2.13% | Download CIF |
| UMA Best | P-1 (2) | 9.699 | 10.685 | 10.823 | 76.60 | 75.81 | 71.40 | -647.043 eV | 0.46% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.422 | 10.260 | 10.820 | 77.41 | 76.53 | 73.49 | -649.470 eV | 1.67% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.590 | 10.334 | 10.428 | 75.43 | 76.11 | 68.84 | -74857.114 kJ/mol | 2.04% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.779 | 10.506 | 10.641 | 77.15 | 76.26 | 72.14 | -647.006 eV | 1.08% | 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.