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) | 9.454 | 10.691 | 14.612 | 82.93 | 75.15 | 66.63 | - | - | Download CIF |
| MACE | P-1 (2) | 9.326 | 10.672 | 14.570 | 83.37 | 74.92 | 66.75 | -887.410 eV | 0.38% | Download CIF |
| MACE-OFF | P-1 (2) | 9.254 | 10.613 | 14.493 | 83.59 | 74.89 | 66.56 | -100768.228 kJ/mol | 0.70% | Download CIF |
| UMA Best | P-1 (2) | 9.377 | 10.674 | 14.581 | 82.82 | 74.98 | 66.63 | -885.062 eV | 0.22% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.319 | 10.758 | 14.624 | 84.09 | 74.32 | 65.39 | -887.398 eV | 0.66% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.119 | 10.720 | 14.398 | 83.83 | 74.83 | 66.20 | -100768.271 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.322 | 10.810 | 14.518 | 83.15 | 74.97 | 65.95 | -885.059 eV | 0.62% | 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.