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) | 7.114 | 7.380 | 10.849 | 96.68 | 97.49 | 100.54 | - | - | Download CIF |
| MACE | P-1 (2) | 7.059 | 7.409 | 10.639 | 94.82 | 97.47 | 103.72 | -369.328 eV | 0.99% | Download CIF |
| MACE-OFF | P-1 (2) | 7.070 | 7.232 | 10.589 | 97.23 | 97.95 | 100.68 | -46429.083 kJ/mol | 0.95% | Download CIF |
| UMA Best | P-1 (2) | 7.116 | 7.386 | 10.875 | 96.68 | 97.33 | 100.58 | -367.445 eV | 0.08% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.349 | 7.367 | 10.613 | 97.71 | 94.20 | 108.67 | -369.340 eV | 2.10% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.096 | 7.467 | 10.265 | 102.49 | 95.21 | 101.24 | -46429.074 kJ/mol | 1.95% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.881 | 7.562 | 10.606 | 99.32 | 95.10 | 98.63 | -367.377 eV | 1.97% | 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.