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) | 10.247 | 7.465 | 11.480 | 90.00 | 114.12 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.082 | 7.287 | 11.259 | 90.00 | 115.49 | 90.00 | -517.398 eV | 1.11% | Download CIF |
| MACE-OFF | P21 (4) | 9.982 | 7.256 | 11.030 | 90.00 | 113.98 | 90.00 | -55268.197 kJ/mol | 1.56% | Download CIF |
| UMA Best | P21 (4) | 10.255 | 7.471 | 11.485 | 90.00 | 114.13 | 90.00 | -514.566 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 10.110 | 7.249 | 11.044 | 90.00 | 114.79 | 90.00 | -517.405 eV | 1.40% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.936 | 7.238 | 11.101 | 90.00 | 115.92 | 90.00 | -55268.193 kJ/mol | 1.73% | Download CIF |
| GAFF+UMA | P21 (4) | 10.147 | 7.383 | 11.353 | 90.00 | 114.61 | 90.00 | -514.571 eV | 0.58% | 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.