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) | 8.538 | 10.212 | 12.603 | 91.08 | 109.32 | 103.03 | - | - | Download CIF |
| MACE | P-1 (2) | 8.535 | 10.012 | 12.366 | 80.59 | 70.62 | 78.45 | -651.613 eV | 7.48% | Download CIF |
| MACE-OFF | P-1 (2) | 8.337 | 10.002 | 12.074 | 79.63 | 69.83 | 77.97 | -63833.104 kJ/mol | 8.47% | Download CIF |
| UMA Best | P-1 (2) | 8.543 | 10.219 | 12.608 | 91.09 | 109.36 | 103.00 | -648.213 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.641 | 9.925 | 12.278 | 80.68 | 69.69 | 79.85 | -651.616 eV | 7.88% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.540 | 10.107 | 11.940 | 92.93 | 110.71 | 103.12 | -63833.014 kJ/mol | 1.36% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.672 | 10.231 | 12.211 | 78.50 | 69.26 | 76.09 | -648.169 eV | 8.18% | 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.