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) | 10.030 | 21.711 | 11.682 | 90.00 | 123.33 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.953 | 21.594 | 11.110 | 90.00 | 121.92 | 90.00 | -1444.624 eV | 1.17% | Download CIF |
| MACE-OFF | P21/c (14) | 9.791 | 21.428 | 11.356 | 90.00 | 122.52 | 90.00 | -151740.225 kJ/mol | 1.15% | Download CIF |
| UMA Best | P21/c (14) | 10.013 | 21.658 | 11.657 | 90.00 | 123.35 | 90.00 | -1439.919 eV | 0.11% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.029 | 21.531 | 11.027 | 90.00 | 121.69 | 90.00 | -1444.628 eV | 1.23% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.898 | 21.431 | 11.104 | 90.00 | 121.76 | 90.00 | -151740.237 kJ/mol | 1.40% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.145 | 21.686 | 11.329 | 90.00 | 122.64 | 90.00 | -1439.834 eV | 0.78% | 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.