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) | 6.591 | 8.541 | 14.062 | 98.24 | 95.42 | 97.08 | - | - | Download CIF |
| MACE | P1 (1) | 6.329 | 8.479 | 13.306 | 97.62 | 93.22 | 95.95 | -482.583 eV | 2.04% | Download CIF |
| MACE-OFF | P1 (1) | 6.380 | 8.354 | 13.642 | 95.77 | 93.73 | 98.05 | -57880.357 kJ/mol | 1.87% | Download CIF |
| UMA Best | P1 (1) | 6.599 | 8.561 | 14.083 | 98.22 | 95.45 | 97.05 | -479.761 eV | 0.09% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.323 | 8.770 | 12.911 | 99.83 | 96.78 | 94.56 | -482.576 eV | 2.99% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.408 | 8.279 | 13.570 | 94.45 | 92.64 | 97.81 | -57880.363 kJ/mol | 2.23% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.511 | 8.774 | 13.333 | 98.86 | 96.26 | 95.27 | -479.820 eV | 1.82% | 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.