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 | C2 (5) | 24.358 | 6.419 | 14.608 | 90.00 | 94.66 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 24.557 | 6.060 | 14.480 | 90.00 | 97.04 | 90.00 | -1530.174 eV | 1.44% | Download CIF |
| MACE-OFF | C2 (5) | 23.692 | 6.313 | 14.374 | 90.00 | 95.34 | 90.00 | -162516.401 kJ/mol | 1.06% | Download CIF |
| UMA Best | C2 (5) | 24.363 | 6.421 | 14.612 | 90.00 | 94.66 | 90.00 | -1523.611 eV | 0.01% | Download CIF |
| GAFF+MACE | C2 (5) | 24.576 | 6.048 | 14.511 | 90.00 | 97.36 | 90.00 | -1530.185 eV | 1.47% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 23.613 | 6.295 | 14.525 | 90.00 | 95.97 | 90.00 | -162516.331 kJ/mol | 1.05% | Download CIF |
| GAFF+UMA | C2 (5) | 24.070 | 6.395 | 14.758 | 90.00 | 96.10 | 90.00 | -1523.477 eV | 0.57% | 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.