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chemtrain

Documentation Overview

Algorithms

Differentiable Trajectory Reweighting (DiffTRe)
Force Matching
Parallel force matching
Distributed DiffTRe
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
learn
quantity
ensemble
trainers
typing

chemtrain-deploy

Installation
Getting Started
LAMMPS Package
Model Inputs
MACE Foundation Models

Adapter Development

JCN Adapter API

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

compose

`compose`#

compose.mace_jax
compose.utils

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Bottom-Up and Top-Down Training of Atomistic Titanium

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