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 | P1 (1) | 5.287 | 6.319 | 8.193 | 105.62 | 98.69 | 98.12 | - | - | Download CIF |
| MACE | P1 (1) | 5.132 | 6.209 | 7.885 | 105.70 | 97.81 | 99.88 | -177.179 eV | 1.65% | Download CIF |
| MACE-OFF | P1 (1) | 3.228 | 6.449 | 7.840 | 103.55 | 100.95 | 94.42 | -16984.527 kJ/mol | 8.30% | Download CIF |
| UMA Best | P1 (1) | 5.247 | 6.274 | 8.143 | 105.74 | 98.62 | 98.08 | -175.790 eV | 0.36% | Download CIF |
| GAFF+MACE | P1 (1) | 5.034 | 6.329 | 7.849 | 105.79 | 97.01 | 99.98 | -177.175 eV | 1.87% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 4.972 | 6.251 | 8.170 | 106.23 | 97.78 | 98.26 | -17246.101 kJ/mol | 1.37% | Download CIF |
| GAFF+UMA | P1 (1) | 5.239 | 6.260 | 8.141 | 105.57 | 98.73 | 98.20 | -175.777 eV | 0.43% | 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.