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chemtrain

Documentation Overview

Algorithms

Differentiable Trajectory Reweighting (DiffTRe)
Force Matching
Relative Entropy Minimization
Prior Simulation

Examples

DiffTRe: CG Water on Structural Data
Alanine Dipeptide in Implicit Water
Bottom-Up and Top-Down Training of Atomistic Titanium

Chemtrain

compose
- compose.mace_jax
- compose.utils
data
- data.preprocessing
- data.data_loaders
deploy
- deploy.exporter
- deploy.graphs
learn
quantity
ensemble
trainers
typing

chemtrain-deploy

Installation
Getting Started
API: Connector
Developer Information

Jax, M.D. Extensions

model
custom_electrostatics
custom_energy
- jax_md_mod.custom_energy.lorentz_berthelot
custom_interpolate
custom_partition
custom_quantity
custom_space
io

.rst

ensemble.sampling.SimulatorState.init

Contents

SimulatorState.__init__()

`ensemble.sampling.SimulatorState.init`#

SimulatorState.__init__(sim_state, nbrs)#

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ensemble.sampling.SimulatorState.from_tuple

Contents

SimulatorState.__init__()

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