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/m (11) | 6.421 | 6.739 | 10.368 | 90.00 | 90.21 | 90.00 | - | - | Download CIF |
| MACE | P21/m (11) | 6.106 | 6.706 | 9.445 | 90.00 | 90.31 | 90.00 | -293.338 eV | 2.39% | Download CIF |
| MACE-OFF | P21/m (11) | 6.313 | 6.565 | 10.120 | 90.00 | 90.22 | 90.00 | -35907.459 kJ/mol | 1.11% | Download CIF |
| UMA Best | P21/m (11) | 6.422 | 6.752 | 10.390 | 90.00 | 90.32 | 90.00 | -292.902 eV | 0.08% | Download CIF |
| GAFF+MACE | P21 (4) | 6.105 | 6.701 | 9.431 | 90.00 | 90.39 | 90.00 | -293.335 eV | 2.44% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.264 | 6.591 | 10.124 | 90.00 | 90.17 | 90.00 | -35907.461 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | P21 (4) | 6.396 | 6.778 | 10.353 | 90.00 | 90.26 | 90.00 | -292.889 eV | 0.19% | 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.