Expanded Regime Carbon Dataset

The raw EOS data (pressure, density, volume, temperature) from our MD simulations of expanding carbon. 

The following directories are included:

3D_Expansion_Simulations: this contains the EOS data as a function of MD step for each of the 3D expansion simulations that were described in the main text. Each subdirectory is named according to the ML-IAP used, the initial temperature, strain rate, and timestep. For each simulation, the density, pressure, temperature, and energy is tabulated. For the ACE and ChIMES runs, results are also included for snapshots recalculated with and without the dispersion potential (rerun_ACE+D2, rerun_ACE, rerun_ChIMES+MOMB, rerun_ChIMES). For the ACE potential, the extrapolation grade results are also provided.  

1D_Expansion_Simulations: this contains the EOS data from binning analysis as a function of MD step for each of the 1D expansion simulations. 

EOS: this contains three spreadsheets that list the tabulated EOS values for each of the three potentials. These EOS values were calculated from NVT simulations over the grid of density and temperature points shown in the figure in the manuscript. 

DFT-MD: this contains results from DFT-MD simulations of carbon along the T = 5000 K isotherm at three densities, 0.5, 1.0, and 3.53 g/cc. The DFT-MD results (forces and radial distribution functions) are compared against the predictions from each ML-IAP at each condition. 

energy_conservation_tests: this contains NVT simulations used to assess the numerical stability of each ML-IAP with increasing temperature. Each subdirectory is named according to the ML-IAP used, the temperature (in eV), and whether the system was initialized as diamond or random placement (liquid).  

Input_Files: LAMMPS input scripts needed to reproduce our NVT, 3D expansion, and 1D expansion simulations.