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) | 12.175 | 12.101 | 16.811 | 90.00 | 103.78 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 12.164 | 12.090 | 16.805 | 90.00 | 103.77 | 90.00 | -1685.195 eV | 0.04% | Download CIF |
| MACE-OFF | P21 (4) | 12.086 | 11.776 | 16.218 | 90.00 | 102.98 | 90.00 | -141145.563 kJ/mol | 1.23% | Download CIF |
| UMA Best | P21 (4) | 12.180 | 12.102 | 16.811 | 90.00 | 103.77 | 90.00 | -1680.649 eV | 0.01% | Download CIF |
| GAFF+MACE | P21 (4) | 12.130 | 11.931 | 16.787 | 90.00 | 103.47 | 90.00 | -1685.110 eV | 0.35% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 12.127 | 11.850 | 16.272 | 90.00 | 103.27 | 90.00 | -141145.509 kJ/mol | 0.99% | Download CIF |
| GAFF+UMA | P21 (4) | 12.173 | 12.048 | 16.719 | 90.00 | 103.90 | 90.00 | -1680.615 eV | 0.18% | 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.