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) | 35.220 | 5.008 | 12.104 | 90.00 | 96.59 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 36.202 | 5.030 | 12.174 | 90.00 | 98.45 | 90.00 | -1447.615 eV | 0.81% | Download CIF |
| MACE-OFF | C2 (5) | 36.232 | 4.846 | 12.058 | 90.00 | 98.10 | 90.00 | -150192.566 kJ/mol | 1.22% | Download CIF |
| UMA | C2 (5) | 36.131 | 4.945 | 12.272 | 90.00 | 96.36 | 90.00 | -1444.136 eV | 0.89% | Download CIF |
| GAFF+MACE | C2 (5) | 34.735 | 5.204 | 11.968 | 90.00 | 95.19 | 90.00 | -1449.540 eV | 1.20% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 34.794 | 4.969 | 11.977 | 90.00 | 94.53 | 90.00 | -150193.589 kJ/mol | 0.70% | Download CIF |
| GAFF+UMA Best | C2 (5) | 35.034 | 5.069 | 12.158 | 90.00 | 94.82 | 90.00 | -1444.408 eV | 0.53% | 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.