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) | 5.185 | 21.408 | 5.683 | 90.00 | 98.01 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.081 | 21.463 | 5.526 | 90.00 | 96.77 | 90.00 | -417.084 eV | 0.95% | Download CIF |
| MACE-OFF | P21 (4) | 5.074 | 20.949 | 5.563 | 90.00 | 98.22 | 90.00 | -43668.011 kJ/mol | 1.09% | Download CIF |
| UMA Best | P21 (4) | 5.158 | 21.390 | 5.655 | 90.00 | 97.98 | 90.00 | -414.461 eV | 0.19% | Download CIF |
| GAFF+MACE | P21 (4) | 5.074 | 21.779 | 5.388 | 90.00 | 98.40 | 90.00 | -417.091 eV | 1.55% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.024 | 21.081 | 5.467 | 90.00 | 101.26 | 90.00 | -43668.022 kJ/mol | 1.71% | Download CIF |
| GAFF+UMA | P21 (4) | 5.060 | 21.308 | 5.661 | 90.00 | 99.90 | 90.00 | -414.416 eV | 0.72% | 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.