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) | 10.141 | 9.516 | 12.412 | 90.00 | 91.17 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 10.081 | 9.429 | 12.392 | 90.00 | 91.05 | 90.00 | -751.984 eV | 0.29% | Download CIF |
| MACE-OFF | P21/c (14) | 10.315 | 9.494 | 11.848 | 90.00 | 90.85 | 90.00 | -142528.610 kJ/mol | 1.11% | Download CIF |
| UMA | P21/c (14) | 10.308 | 9.553 | 12.576 | 90.00 | 90.75 | 90.00 | -749.266 eV | 0.60% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.003 | 9.412 | 12.472 | 90.00 | 91.13 | 90.00 | -751.982 eV | 0.49% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.303 | 9.473 | 11.860 | 90.00 | 90.61 | 90.00 | -142528.607 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.546 | 9.526 | 12.288 | 90.00 | 90.39 | 90.00 | -749.247 eV | 0.92% | 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.