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) | 10.285 | 10.513 | 11.817 | 69.16 | 65.01 | 83.14 | - | - | Download CIF |
| MACE | P-1 (2) | 9.976 | 10.392 | 11.355 | 116.98 | 101.86 | 100.31 | -685.055 eV | 10.77% | Download CIF |
| MACE-OFF | P-1 (2) | 10.189 | 10.265 | 11.451 | 115.74 | 104.58 | 96.64 | -76048.343 kJ/mol | 10.29% | Download CIF |
| UMA Best | P-1 (2) | 10.265 | 10.444 | 11.762 | 69.11 | 64.66 | 83.13 | -682.440 eV | 0.26% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.203 | 10.359 | 11.554 | 68.25 | 64.20 | 82.85 | -684.688 eV | 0.93% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.180 | 10.397 | 11.641 | 68.34 | 64.11 | 83.41 | -76048.169 kJ/mol | 0.78% | Download CIF |
| GAFF+UMA | P1 (1) | 10.220 | 10.509 | 11.767 | 68.44 | 64.54 | 83.11 | -682.205 eV | 0.29% | 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.