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) | 4.246 | 7.190 | 7.830 | 85.55 | 78.57 | 79.50 | - | - | Download CIF |
| MACE | P-1 (2) | 4.171 | 6.967 | 7.608 | 86.09 | 81.07 | 78.48 | -146.210 eV | 1.66% | Download CIF |
| MACE-OFF | P-1 (2) | 4.154 | 7.165 | 7.842 | 83.23 | 75.13 | 81.25 | -23456.950 kJ/mol | 1.14% | Download CIF |
| UMA Best | P-1 (2) | 4.317 | 7.261 | 7.984 | 85.44 | 77.96 | 79.14 | -146.222 eV | 0.87% | Download CIF |
| GAFF+MACE | P-1 (2) | 4.196 | 6.786 | 7.746 | 86.33 | 82.41 | 81.87 | -146.199 eV | 1.96% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 4.118 | 6.920 | 7.791 | 85.60 | 78.88 | 84.39 | -23456.911 kJ/mol | 1.70% | Download CIF |
| GAFF+UMA | P1 (1) | 4.319 | 7.069 | 8.065 | 86.02 | 80.16 | 82.45 | -146.205 eV | 1.53% | 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.