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) | 7.264 | 10.541 | 11.325 | 92.36 | 99.19 | 90.51 | - | - | Download CIF |
| MACE | P-1 (2) | 7.277 | 10.359 | 11.057 | 91.50 | 99.56 | 93.88 | -570.417 eV | 1.14% | Download CIF |
| MACE-OFF | P-1 (2) | 7.104 | 10.363 | 10.460 | 93.57 | 98.14 | 92.40 | -54311.670 kJ/mol | 2.31% | Download CIF |
| UMA Best | P-1 (2) | 7.176 | 10.498 | 11.130 | 92.94 | 99.98 | 91.30 | -568.234 eV | 0.76% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.371 | 10.279 | 11.049 | 95.16 | 96.40 | 93.66 | -570.186 eV | 1.87% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.156 | 10.154 | 10.857 | 95.57 | 96.92 | 94.77 | -54311.481 kJ/mol | 2.45% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.293 | 10.267 | 11.105 | 95.02 | 96.73 | 93.90 | -568.129 eV | 1.61% | 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.