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 | P21/c (14) | 8.886 | 7.467 | 27.118 | 90.00 | 105.38 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.280 | 7.157 | 26.459 | 90.00 | 105.02 | 90.00 | -1080.365 eV | 2.27% | Download CIF |
| MACE-OFF | P21/c (14) | 8.494 | 7.398 | 26.186 | 90.00 | 102.18 | 90.00 | -132830.417 kJ/mol | 1.76% | Download CIF |
| UMA Best | P21/c (14) | 8.680 | 7.493 | 26.966 | 90.00 | 104.03 | 90.00 | -1073.953 eV | 0.66% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.197 | 7.162 | 26.823 | 90.00 | 106.09 | 90.00 | -1080.371 eV | 2.22% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.310 | 7.479 | 25.711 | 90.00 | 102.59 | 90.00 | -132830.516 kJ/mol | 2.23% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.474 | 7.442 | 27.217 | 90.00 | 105.69 | 90.00 | -1073.927 eV | 0.92% | 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.