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) | 5.923 | 11.431 | 24.310 | 90.00 | 92.13 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.138 | 10.782 | 23.795 | 90.00 | 92.36 | 90.00 | -1124.980 eV | 1.93% | Download CIF |
| MACE-OFF | P21/c (14) | 5.721 | 11.216 | 24.696 | 90.00 | 92.37 | 90.00 | -134668.337 kJ/mol | 1.17% | Download CIF |
| UMA Best | P21/c (14) | 5.936 | 11.463 | 24.392 | 90.00 | 92.12 | 90.00 | -1119.728 eV | 0.14% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.652 | 10.952 | 25.172 | 90.00 | 92.73 | 90.00 | -1124.804 eV | 2.11% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.632 | 11.088 | 25.251 | 90.00 | 93.63 | 90.00 | -134668.280 kJ/mol | 2.10% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.749 | 11.190 | 25.786 | 90.00 | 93.24 | 90.00 | -1119.622 eV | 1.95% | 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.