Welcome to the Tadah! Website

Tadah! 1.3.0-beta.1 — beta release

This is a beta release of the Tadah! framework. The CLI surface (subcommand names, flags, configuration-file keys, and the pot.tadah file format) is considered stable for the 1.x series; the C++ API (libtadah.* headers and class layouts) is not yet stable and may change between minor versions until 2.0. See the changelog for what shipped in this release, the migration notes for upgrade caveats from 1.1.1, and please report any issues you hit while exercising the beta.

This is the home of Tadah! software, used for developing and deploying machine learning interatomic potentials. This website provides documentation with examples to help users quickly get up to speed, along with an associated API for developers.

Here we also publish selected interatomic potentials developed by Prof. Ackland's group using Tadah! software.

See also

For our interatomic potentials, see Trained MLIPs.

General Information

• Introduction
  • Key features
  • CLI surface
  • Obtaining Tadah!
• Installation
  • Requirements
  • Installing Tadah!MLIP Software
  • Installing ML‑TADAH for LAMMPS (Tadah!LAMMPS)
  • Libraries and C++ Headers
  • Troubleshooting
• Trained MLIPs
  • N2
  • Kr
  • Ta
  • H2O
  • CH4
  • Mn
• Contribute to Tadah!
  • Getting Help
• Glossary and Abbreviations
• Abbreviations
• License

---

How to Use Tadah!

• Quick Start
  • Overview
  • Built-in Help
  • Training
  • Prediction
  • Task File
  • Units and Tadah!
  • Config File
  • Dataset Format
  • Tadah! and LAMMPS
  • Support for Multi-species Systems
• Command Line Interface
  • Basic invocation
  • Tasks vs. direct CLI
  • Short-hand rules
  • Top-level command map
  • Commands reference
• Tutorials
• Examples
  • Example 0 - Basics: Tadah!MLIP
  • Example 1 - Basics: Training and Prediction
  • Example 2 - Basics: Nested Fitting Procedure
  • Example 3 - DM_mBlipEnv: Train and Predict
• Configuration File
  • Key/Value Pairs
  • Common Usage
  • Key Specifics
  • Comments
  • Key Values and Formats
  • Value Limits
  • Supported KEYS
• Training
  • Command
  • Pipeline
  • Load-time data transforms
  • Output files
  • See also
• Regressors
  • Overview
  • Quick syntax guide
  • Reading the autogenerated tables
  • M_KRR
  • M_BLR
• Descriptors
  • General workflow
  • The bias term
  • Descriptor key syntax
  • Composite Descriptors
  • Quick examples
  • Reading the tables below
  • Two-Body
  • Many-Body
• Cutoff Functions
  • Standard cutoffs — f(0) = 1, f(r_cut) = 0
  • Inverse envelope — f(0) = 0, f(r_cut) = 1
• Nested Fitting
  • Background
  • Quick Start
  • Configuration file
  • See also
• Nested Fitting — Worked Examples
  • How to run one example
  • How to run them all
  • Index

---