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 (4) | 9.771 | 6.120 | 18.254 | 90.00 | 102.94 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.355 | 6.067 | 16.385 | 90.00 | 102.81 | 90.00 | -717.208 eV | 2.86% | Download CIF |
| MACE-OFF | P21 (4) | 9.523 | 5.894 | 17.813 | 90.00 | 102.47 | 90.00 | -77111.410 kJ/mol | 1.48% | Download CIF |
| UMA Best | P21 (4) | 9.747 | 6.072 | 18.148 | 90.00 | 102.94 | 90.00 | -712.401 eV | 0.27% | Download CIF |
| GAFF+MACE | P21 (4) | 10.364 | 6.020 | 16.461 | 90.00 | 102.97 | 90.00 | -717.196 eV | 2.92% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.061 | 5.909 | 16.507 | 90.00 | 100.22 | 90.00 | -77111.439 kJ/mol | 2.92% | Download CIF |
| GAFF+UMA | P21 (4) | 10.160 | 6.040 | 17.098 | 90.00 | 101.58 | 90.00 | -712.362 eV | 2.06% | 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.