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) | 17.101 | 10.651 | 15.048 | 90.00 | 98.16 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 17.334 | 9.775 | 15.155 | 90.00 | 93.16 | 90.00 | -1753.184 eV | 2.18% | Download CIF |
| MACE-OFF | P21/c (14) | 16.902 | 10.536 | 14.606 | 90.00 | 96.98 | 90.00 | -231585.462 kJ/mol | 0.97% | Download CIF |
| UMA Best | P21/c (14) | 17.142 | 10.621 | 14.903 | 90.00 | 98.04 | 90.00 | -1745.131 eV | 0.26% | Download CIF |
| GAFF+MACE | P21/c (14) | 17.457 | 9.701 | 15.240 | 90.00 | 92.62 | 90.00 | -1753.199 eV | 2.56% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.935 | 10.443 | 14.832 | 90.00 | 97.75 | 90.00 | -231585.391 kJ/mol | 0.76% | Download CIF |
| GAFF+UMA | P21/c (14) | 17.092 | 10.517 | 15.248 | 90.00 | 98.73 | 90.00 | -1744.707 eV | 0.49% | 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.