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) | 8.307 | 9.059 | 17.052 | 74.72 | 78.86 | 64.52 | - | - | Download CIF |
| MACE | P-1 (2) | 7.980 | 9.157 | 16.903 | 76.21 | 76.40 | 65.89 | -729.596 eV | 1.47% | Download CIF |
| MACE-OFF | P-1 (2) | 8.025 | 9.000 | 16.736 | 75.31 | 78.13 | 64.41 | -86951.639 kJ/mol | 1.12% | Download CIF |
| UMA Best | P-1 (2) | 8.309 | 9.067 | 17.061 | 74.73 | 78.86 | 64.55 | -726.980 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.356 | 8.590 | 16.616 | 90.23 | 103.56 | 112.96 | -729.484 eV | 9.60% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.294 | 8.554 | 16.390 | 93.17 | 100.15 | 112.76 | -86951.503 kJ/mol | 9.75% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.523 | 8.753 | 16.596 | 93.64 | 100.58 | 112.87 | -726.859 eV | 9.68% | 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.