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) | 6.473 | 17.570 | 11.270 | 90.00 | 105.28 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.368 | 17.646 | 10.921 | 90.00 | 107.46 | 90.00 | -911.049 eV | 1.06% | Download CIF |
| MACE-OFF | P21/c (14) | 6.344 | 17.093 | 11.200 | 90.00 | 105.19 | 90.00 | -99413.762 kJ/mol | 0.90% | Download CIF |
| UMA Best | P21/c (14) | 6.470 | 17.695 | 11.265 | 90.00 | 105.64 | 90.00 | -907.403 eV | 0.17% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.369 | 17.560 | 10.881 | 90.00 | 106.94 | 90.00 | -911.041 eV | 1.01% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.432 | 16.918 | 11.192 | 90.00 | 103.90 | 90.00 | -99413.684 kJ/mol | 0.97% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.528 | 17.613 | 11.237 | 90.00 | 103.86 | 90.00 | -907.304 eV | 0.36% | 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.