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) | 10.809 | 23.496 | 17.302 | 90.00 | 120.27 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.430 | 22.788 | 17.088 | 90.00 | 118.88 | 90.00 | -2528.487 eV | 1.42% | Download CIF |
| MACE-OFF | P21/c (14) | 10.388 | 23.289 | 16.940 | 90.00 | 119.47 | 90.00 | -250482.171 kJ/mol | 1.22% | Download CIF |
| UMA Best | P21/c (14) | 10.677 | 23.488 | 17.210 | 90.00 | 120.53 | 90.00 | -2517.245 eV | 0.32% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.320 | 22.884 | 16.970 | 90.00 | 117.86 | 90.00 | -2528.535 eV | 1.73% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.141 | 23.183 | 16.708 | 90.00 | 117.42 | 90.00 | -250482.550 kJ/mol | 2.09% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.462 | 23.599 | 16.984 | 90.00 | 118.66 | 90.00 | -2517.103 eV | 1.06% | 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.