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 | P1 (1) | 5.118 | 6.131 | 13.670 | 80.79 | 89.48 | 83.86 | - | - | Download CIF |
| MACE | P1 (1) | 5.016 | 6.180 | 13.442 | 77.26 | 87.29 | 82.47 | -283.552 eV | 1.40% | Download CIF |
| MACE-OFF | P1 (1) | 5.072 | 6.103 | 13.584 | 80.41 | 89.77 | 84.16 | -34145.869 kJ/mol | 0.42% | Download CIF |
| UMA Best | P1 (1) | 5.129 | 6.147 | 13.722 | 80.66 | 89.43 | 83.80 | -282.714 eV | 0.16% | Download CIF |
| GAFF+MACE | P1 (1) | 5.050 | 6.277 | 13.194 | 78.66 | 88.28 | 79.14 | -283.580 eV | 1.94% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 5.040 | 6.114 | 13.517 | 100.35 | 90.20 | 95.66 | -34145.870 kJ/mol | 3.46% | Download CIF |
| GAFF+UMA | P1 (1) | 5.117 | 6.144 | 13.764 | 80.14 | 88.81 | 83.74 | -282.710 eV | 0.28% | 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.