diff --git a/tools/readme.md b/tools/readme.md new file mode 100644 index 00000000..7fdd68c2 --- /dev/null +++ b/tools/readme.md @@ -0,0 +1,29 @@ +# Tools related to GPUMD and NEP + +* Below is a list of the tools related to GPUMD and NEP (only the initial creator is listed). +* Hope you find them helpful, but you should use them with caution. +* If you have questions on a tool, you can try to contact the creator. + +| folder | creator | brief description | +| --------------------- | ------------- | ---------------------------------------------------| +| abacus2xyz | Benrui Tang | Get `train.xyz` from `ABACUS` outputs. | +| add_groups | Yuwen Zhang | Generate grouping method(s) for `model.xyz`. | +| castep2exyz | Zerui Chen | Get `train.xyz` from `CP2K` outputs. | +| deep2nep | Ke Xu | Oudated? | +| doc_3.3.1 | Zheyong Fan | Documentation for some parts of GPUMD-v3.3.1. | +| dp2xyz | Ke Xu | Convert `DP` training data to xyz format. | +| for_coding | Zheyong Fan | Something useful for Zheyong Fan only. | +| get_max_rmse_xyz | Who? | Identify sturctures with the largest force errors. | +| md_tersoff | Zheyong Fan | Already in MD book; can be removed later. | +| mtp2nep | Junjie Wang? | Outdated? | +| mtp2xyz | Junjie Wang? | Convert `MTP` training data to xyz format. | +| nep2xyz | Ke Xu | Outdated? | +| pca_sampling | Penghua Ying | farthest-point sampling based on `calorine` | +| perturbed2poscar | Who? | What? | +| rdf_adf | Ke Xu | Calculate RDF and ADF using `OVITO`. | +| runner2xyz | Ke Xu | Convert `RUNNER` training data to xyz format. | +| shift_energy_to_zero | Nan Xu | Shift the average energy of each species to zero for a dataset. | +| split_xyz | Yong Wang | Some functionalities for trainnig/test data. | +| vasp2xyz | Yanzhou Wang | Get `train.xyz` from `VASP` outputs. | +| vim | Ke Xu | Highlight GPUMD grammar in `vim`. | +| xyz2gro | Zerui Chen | Convert `xyz` file to `gro` file. |