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) | 6.886 | 7.878 | 14.196 | 74.15 | 88.92 | 80.62 | - | - | Download CIF |
| MACE | P-1 (2) | 7.202 | 7.521 | 13.145 | 89.62 | 78.17 | 86.50 | -499.092 eV | 5.73% | Download CIF |
| MACE-OFF | P-1 (2) | 6.898 | 7.907 | 14.005 | 74.23 | 89.01 | 80.70 | -66223.571 kJ/mol | 0.34% | Download CIF |
| UMA Best | P-1 (2) | 6.942 | 7.911 | 14.223 | 74.19 | 88.98 | 80.50 | -496.420 eV | 0.26% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.719 | 8.058 | 12.966 | 93.17 | 99.23 | 94.38 | -499.206 eV | 6.22% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.833 | 8.058 | 13.949 | 74.30 | 89.38 | 80.19 | -66223.564 kJ/mol | 0.89% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.984 | 7.973 | 14.160 | 74.22 | 89.19 | 80.22 | -496.417 eV | 0.55% | 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.