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) | 5.403 | 8.394 | 19.277 | 83.82 | 84.58 | 86.19 | - | - | Download CIF |
| MACE | P-1 (2) | 5.326 | 8.360 | 19.157 | 84.77 | 83.83 | 86.14 | -575.418 eV | 0.57% | Download CIF |
| MACE-OFF | P-1 (2) | 5.247 | 8.073 | 19.104 | 85.33 | 83.68 | 87.95 | -54384.534 kJ/mol | 1.65% | Download CIF |
| UMA Best | P-1 (2) | 5.403 | 8.353 | 19.348 | 83.83 | 84.45 | 86.53 | -574.023 eV | 0.19% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.154 | 8.566 | 19.040 | 93.97 | 95.61 | 91.47 | -575.551 eV | 3.76% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.249 | 8.149 | 18.966 | 96.96 | 97.63 | 92.25 | -54384.547 kJ/mol | 4.22% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.372 | 8.342 | 19.174 | 98.10 | 97.32 | 92.44 | -574.002 eV | 3.37% | 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.