3D-PDR Orion inspired dataset

This datasets contains a dataset of 8192 models of 3D-PDR in 1 dimensional mode. Each model was ran with a different configuration of initial physical parameters, namely number density, radiation field and cosmic ray ionisation. The respective ranges for these are: number densities $10^2 \leq n_\mathrm{H}(\mathrm{cm}^{-3}) \leq 10^7$ and lastly the cosmic ray ionisations $10^{-17} \leq \zeta(\mathrm{s}^{-1})\leq 10^{-15}$. Each of these parameter combinations is sampled from a Sobol sequence with the aformentioned minimum and maximum values.Each model (grouped by `/model_1024` to `/model_9125`) consists of one parameter configuration related to its index in `model_df`, whose header is `radiation_field`, `density` and `cosmic ray ionisation`. Each model consists of a `cool`, `heat`, `line`, `opdp`, `pdr` and `spop` dataset. All datasets but the `pdr` are saved for completeness and relate to the cooling, heating and line populations of the models. More about those parameters can be found in the references on https://uclchem.github.io/3dpdr/, or upon request to the authors.Most important are the `pdr` datasets, they contain the evolution of the physical conditions and chemistry as a function of the visual extinction going into an 1-dimensional cloud. The first 8 columns are respectively: `time_idx`, `positions`, `visual_extinction`, `tgas`, `tdust`, `etype`, `density` and `radfield`. Followed by all the species fractional abundances, these are stored under the `/species` key. Surrogate models for this code would need the following features: `visual_extinction`, `tgas`, `tdust`, `density`, `radfield`, and then any subset of species.本数据集包含8192个一维模式下的3D光解离区域（3D-PDR）模型数据集。每个模型均采用不同的初始物理参数配置运行，具体包括数密度、辐射场与宇宙线电离率。上述参数的取值范围分别为：氢原子数密度$10^2 leq n_mathrm{H}(mathrm{cm}^{-3}) leq 10^7$，宇宙线电离率$zeta$满足$10^{-17} leq zeta(mathrm{s}^{-1}) leq 10^{-15}$。所有参数组合均通过Sobol序列从上述取值范围内采样得到。 所有模型以`/model_1024`至`/model_9125`分组，每个模型对应`model_df`数据框中的一条索引条目，其字段名为`radiation_field`（辐射场）、`density`（数密度）与`cosmic ray ionisation`（宇宙线电离率）。每个模型均包含`cool`、`heat`、`line`、`opdp`、`pdr`与`spop`数据集。除`pdr`数据集外，其余数据集均为完整性保留，对应模型的冷却、加热与谱线粒子布居情况。有关这些参数的更多细节可参阅https://uclchem.github.io/3dpdr/ 提供的参考文献，或联系作者获取相关信息。其中最为关键的是`pdr`数据集，其包含一维云团的物理条件与化学组分随视消光的演化过程。 `pdr`数据集的前8列依次为：`time_idx`（时间索引）、`positions`（位置）、`visual_extinction`（视消光）、`tgas`（气体温度）、`tdust`（尘埃温度）、`etype`（事件类型）、`density`（数密度）与`radfield`（辐射场强度）。后续列则为所有物种的分数丰度，这些数据存储于`/species`键下。 针对该3D-PDR代码构建替代模型（surrogate model）时，需采用以下特征变量：`visual_extinction`（视消光）、`tgas`（气体温度）、`tdust`（尘埃温度）、`density`（数密度）与`radfield`（辐射场强度），以及任意物种子集。