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torch-sim
torch-sim

User Guide

  • Introduction
  • Core Concepts
  • Tutorials
    • Introduction to TorchSim
    • Understanding State
    • Understanding Reporting
    • Understanding Autobatching
    • Fundamentals of TorchSim
    • Implementing New Methods
    • Integrating TorchSim with graph-pes
    • Using the PET-MAD model with metatensor

Reference

  • API reference
    • torch_sim.autobatching
      • calculate_memory_scaler
      • determine_max_batch_size
      • estimate_max_memory_scaler
      • measure_model_memory_forward
      • to_constant_volume_bins
      • BinningAutoBatcher
      • InFlightAutoBatcher
    • torch_sim.properties.correlations
      • CircularBuffer
      • CorrelationCalculator
      • VelocityAutoCorrelation
    • torch_sim.elastic
      • calculate_elastic_moduli
      • calculate_elastic_tensor
      • full_3x3_to_voigt_6_stress
      • get_bravais_type
      • get_cart_deformed_cell
      • get_elastic_coeffs
      • get_elastic_tensor_from_coeffs
      • get_elementary_deformations
      • get_strain
      • hexagonal_symmetry
      • monoclinic_symmetry
      • orthorhombic_symmetry
      • regular_symmetry
      • tetragonal_symmetry
      • triclinic_symmetry
      • trigonal_symmetry
      • voigt_6_to_full_3x3_stress
      • DeformationRule
    • torch_sim.io
      • atoms_to_state
      • phonopy_to_state
      • state_to_atoms
      • state_to_phonopy
      • state_to_structures
      • structures_to_state
      • TYPE_CHECKING
    • torch_sim.math
      • expm_cond
      • expm_frechet
      • expm_frechet_algo_64
      • expm_frechet_block_enlarge
      • expm_frechet_kronform
      • matrix_exp
      • matrix_log_33
      • matrix_log_scipy
      • vec
      • ell_table_61
      • expm
    • torch_sim.models
      • torch_sim.models.fairchem
        • FairChemModel
      • torch_sim.models.graphpes
        • state_to_atomic_graph
        • GraphPESWrapper
      • torch_sim.models.interface
        • validate_model_outputs
        • ModelInterface
      • torch_sim.models.lennard_jones
        • LennardJonesModel
      • torch_sim.models.mace
        • to_one_hot
        • MaceModel
      • torch_sim.models.mattersim
        • MatterSimModel
        • TYPE_CHECKING
      • torch_sim.models.metatensor
        • MetatensorModel
      • torch_sim.models.morse
        • MorseModel
      • torch_sim.models.orb
        • state_to_atom_graphs
        • OrbModel
      • torch_sim.models.sevennet
        • SevenNetModel
        • TYPE_CHECKING
      • torch_sim.models.soft_sphere
        • SoftSphereModel
        • SoftSphereMultiModel
    • torch_sim.monte_carlo
      • generate_swaps
      • metropolis_criterion
      • swap_monte_carlo
      • swaps_to_permutation
      • validate_permutation
      • SwapMCState
    • torch_sim.neighbors
      • strict_nl
      • vesin_nl
    • torch_sim.optimizers
      • fire
      • frechet_cell_fire
      • gradient_descent
      • unit_cell_fire
      • unit_cell_gradient_descent
      • FireState
      • FrechetCellFIREState
      • GDState
      • UnitCellFireState
      • UnitCellGDState
    • torch_sim.quantities
      • batchwise_max_force
      • calc_kT
      • calc_kinetic_energy
      • calc_temperature
      • count_dof
    • torch_sim.runners
      • generate_energy_convergence_fn
      • generate_force_convergence_fn
      • integrate
      • optimize
      • static
    • torch_sim.state
      • concatenate_states
      • infer_property_scope
      • initialize_state
      • state_to_device
      • DeformGradMixin
      • SimState
      • TYPE_CHECKING
    • torch_sim.trajectory
      • TorchSimTrajectory
      • TrajectoryReporter
    • torch_sim.transforms
      • build_linked_cell_neighborhood
      • build_naive_neighborhood
      • compute_cell_shifts
      • compute_distances_with_cell_shifts
      • get_cell_shift_idx
      • get_fractional_coordinates
      • get_fully_connected_mapping
      • get_linear_bin_idx
      • get_number_of_cell_repeats
      • get_pair_displacements
      • high_precision_sum
      • inverse_box
      • linked_cell
      • minimum_image_displacement
      • multiplicative_isotropic_cutoff
      • pbc_wrap_batched
      • pbc_wrap_general
      • ravel_3d
      • safe_mask
      • scatter_bin_index
      • strides_of
      • translate_pretty
      • unravel_3d
      • wrap_positions
    • torch_sim.units
      • BaseConstant
      • MetalUnits
      • RealUnits
      • UnitConversion
      • UnitSystem
      • bc
      • pi
      • uc

Developer Guide

  • Developer Installation
  • Adding New Models

About

  • v0.2.0
  • v0.1.0
  • Contributing to TorchSim
  • License
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UnitSystem¶

class torch_sim.units.UnitSystem[source]¶

Bases: object

Container class for unit systems.

metal¶

alias of MetalUnits

real¶

alias of RealUnits

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  • UnitSystem
    • UnitSystem
      • UnitSystem.metal
      • UnitSystem.real