API reference

Overview of the TorchSim API.

autobatching	Automatic batching and GPU memory management.
properties.correlations	Correlation function calculators for time series data.
elastic	Calculation of elastic properties of crystals.
io	Input/output utilities for atomistic systems.
math	Mathematical operations and utilities.
models	Models integrated with TorchSim.
monte_carlo	Propagators for Monte Carlo simulations.
neighbors	Utilities for neighbor list calculations.
optimizers	Optimizers for geometry relaxations.
quantities	Functions for computing physical quantities.
runners	High level runners for atomistic simulations.
state	The core state representation.
trajectory	Trajectory format and reporting.
transforms	Coordinate transformations and periodic boundary conditions.
units	Unit systems and conversions.

TorchSim module treemap. Each node represents a Python module. Arrows indicate imports between modules. Node color indicates connectedness: blue nodes have fewer dependents, red nodes have more (up to 16). The number in parentheses is the number of lines of code in the module. Click on nodes to navigate to the file.