First commit

Author: PabloPiaggi

README.md

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-# CaCO3-SCAN-ML
+# Ab initio machine learning simulation of calcium carbonate from aqueous solutions to the solid state
+
+### Authors: Pablo M. Piaggi, Julian D. Gale, and Paolo Raiteri
+
+Analysis and input files to reproduce simulations of manuscript "Ab initio machine learning simulation of calcium carbonate from aqueous solutions to the solid state" by Piaggi, Gale, and Raiteri
+
+#### Description of folder contents:
+* ```molecular-dynamics```: Input and output files of molecular dynamics simulations
+* ```notebooks```: Jupyter notebooks with analysis
+* ```training-process```: Training scripts for the DeePMD-kit
+* ```training-set```: Training set in format suitable for the DeePMD-kit
+
+#### Software needed to reproduce the simulations: 
+
+Simulations were performed using the following codes:
+* LAMMPS (23 Jun 2022)
+* DeePMD-kit v2.1.3
+* PLUMED 2.8.0
+
+Jupyter notebooks require the following packages:
+* Python 3.10.4 (main, Mar 31 2022, 08:41:55) [GCC 7.5.0]
+* Matplotlib 3.5.3
+* Numpy 1.22.4
+* Scipy 1.7.3
+* Ase 3.23.0b1
+
+Please e-mail me if you have trouble reproducing the results.