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 | P-1 (2) | 8.245 | 11.272 | 15.788 | 92.79 | 105.01 | 95.37 | - | - | Download CIF |
| MACE | P-1 (2) | 8.361 | 11.082 | 15.377 | 84.89 | 78.13 | 87.21 | -941.819 eV | 4.93% | Download CIF |
| MACE-OFF | P-1 (2) | 7.997 | 11.138 | 15.360 | 90.88 | 104.92 | 95.80 | -95637.606 kJ/mol | 1.38% | Download CIF |
| UMA Best | P-1 (2) | 8.245 | 11.286 | 15.794 | 92.74 | 105.01 | 95.36 | -939.164 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.520 | 11.194 | 15.089 | 84.72 | 77.53 | 83.54 | -941.817 eV | 5.80% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.306 | 10.943 | 15.139 | 87.62 | 80.09 | 81.76 | -95637.337 kJ/mol | 5.34% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.417 | 11.083 | 15.480 | 86.23 | 81.47 | 82.88 | -938.980 eV | 4.90% | 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.