Datasets:
configs:
- config_name: default
data_files: co/*.parquet
- config_name: info
data_files: ds.parquet
- config_name: configuration_sets
data_files: cs/*.parquet
- config_name: config_set_mapping
data_files: cs_co_map/*.parquet
license: cc-by-4.0
tags:
- molecular dynamics
- mlip
- interatomic potential
pretty_name: aC JCP 2023
Cite this dataset
Minamitani, E., Obayashi, I., Shimizu, K., and Watanabe, S. aC JCP 2023. ColabFit, 2023. https://doi.org/10.60732/eeb61a0d
Cite this dataset
Minamitani, E., Obayashi, I., Shimizu, K., and Watanabe, S. aC JCP 2023. ColabFit, 2023. https://doi.org/10.60732/eeb61a0dThis dataset has been curated and formatted for the ColabFit Exchange
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Dataset Name
aC JCP 2023
Description
The amorphous carbon dataset was generated using ab initio calculations with VASP software. We utilized the LDA exchange-correlation functional and the PAW potential for carbon. Melt-quench simulations were performed to create amorphous and liquid-state structures. A simple cubic lattice of 216 carbon atoms was chosen as the initial state. Simulations were conducted at densities of 1.5, 1.7, 2.0, 2.2, 2.4, 2.6, 2.8, 3.0, 3.2, 3.4, and 3.5 g/cm3 to produce a variety of structures. The NVT ensemble was employed for all melt-quench simulations, and the density was adjusted by modifying the size of the simulation cell. A time step of 1 fs was used for the simulations. For all densities, only the Γ points were sampled in the k-space. To increase structural diversity, six independent simulations were performed.In the melt-quench simulations, the temperature was raised from 300 K to 9000 K over 2 ps to melt carbon. Equilibrium molecular dynamics (MD) was conducted at 9000 K for 3 ps to create a liquid state, followed by a decrease in temperature to 5000 K over 2 ps, with the system equilibrating at that temperature for 2 ps. Finally, the temperature was lowered from 5000 K to 300 K over 2 ps to generate an amorphous structure.During the melt-quench simulation, 30 snapshots were taken from the equilibrium MD trajectory at 9000 K, 100 from the cooling process between 9000 and 5000 K, 25 from the equilibrium MD trajectory at 5000 K, and 100 from the cooling process between 5000 and 300 K. This yielded a total of 16,830 data points.Data for diamond structures containing 216 atoms at densities of 2.4, 2.6, 2.8, 3.0, 3.2, 3.4, and 3.5 g/cm3 were also prepared. Further data on the diamond structure were obtained from 80 snapshots taken from the 2 ps equilibrium MD trajectory at 300 K, resulting in 560 data points.To validate predictions for larger structures, we generated data for 512-atom systems using the same procedure as for the 216-atom systems. A single simulation was conducted for each density. The number of data points was 2,805 for amorphous and liquid states
Dataset authors
Emi Minamitani, Ippei Obayashi, Koji Shimizu, Satoshi Watanabe
Publication
https://doi.org/10.1063/5.0159349
Original data link
https://doi.org/10.5281/zenodo.7905585
License
CC-BY-4.0
Number of unique molecular configurations
20194
Number of atoms
5191888
Elements included
C
Properties included
energy, atomic forces
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).