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) | 9.812 | 10.802 | 11.090 | 113.84 | 115.30 | 91.97 | - | - | Download CIF |
| MACE | P-1 (2) | 9.500 | 10.570 | 10.810 | 114.10 | 92.97 | 113.86 | -629.404 eV | 5.43% | Download CIF |
| MACE-OFF | P-1 (2) | 9.500 | 10.662 | 10.948 | 114.11 | 114.73 | 92.26 | -66440.667 kJ/mol | 1.06% | Download CIF |
| UMA Best | P-1 (2) | 9.816 | 10.810 | 11.095 | 113.84 | 115.30 | 91.97 | -626.919 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.491 | 10.409 | 10.900 | 111.66 | 94.73 | 114.48 | -629.342 eV | 5.63% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.136 | 10.195 | 10.609 | 115.32 | 104.18 | 102.80 | -66440.387 kJ/mol | 4.38% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.285 | 10.358 | 10.872 | 116.53 | 103.85 | 102.32 | -626.697 eV | 4.08% | 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.