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) | 6.465 | 6.603 | 14.076 | 97.98 | 91.06 | 100.22 | - | - | Download CIF |
| MACE | P-1 (2) | 6.538 | 6.605 | 13.699 | 98.04 | 91.71 | 101.69 | -406.288 eV | 0.84% | Download CIF |
| MACE-OFF | P-1 (2) | 6.380 | 6.446 | 13.995 | 98.05 | 90.40 | 100.18 | -50372.685 kJ/mol | 0.78% | Download CIF |
| UMA Best | P-1 (2) | 6.473 | 6.604 | 14.095 | 98.00 | 91.05 | 100.24 | -405.451 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.000 | 7.542 | 13.863 | 78.80 | 82.54 | 67.72 | -406.499 eV | 9.39% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.017 | 7.749 | 12.917 | 86.50 | 84.39 | 68.46 | -50372.714 kJ/mol | 10.04% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.327 | 7.658 | 13.489 | 79.99 | 78.50 | 65.86 | -405.380 eV | 9.72% | 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.