MMgroup@unibas

PhysNet

Code for training PhysNet models

FittingWizardWeb

A Java-based WebApp that assists the user for perfoming forcefield parameters optimisation by using Quantum Chemistry and Molecular Dynamics software

dmc_gpu_PhysNet

GPU implementation of the diffusion monte carlo algorithm for use with PhysNet interatomic potentials

vpt2_tutorial

Tutorial describing the use of external potential energy surfaces (PhysNet) in Gaussian for the calculation of VPT2 Frequencies

MDCM

ML code to fit Minimal Distributed Charge Models (MDCMs)

RKHS_CH2O

STD

kMDCM

N2O-PESs

PhysNet2

PhysNet program package for training of the PhysNet model and application in ASE and PyCHARMM

PhysNet_DER

Implementation of Deep Evidential Regression method for the PhysNet model

DBB_Ca

Data set used to learn a representation of the potential energy surface for the 2,3-dibromobutadiene with calcium

PhysNet-formic-acid-PES

PhysNet based CCSD(T) Quality PES for FAM/FAD

physnet-pycharmm

CO2-PESs

co2.asw

Repository containing the potential energy curve for the CO + O -> CO2/COO reaction on amorphous solid water.

Criegee

Criegee-CASPT2

DCM-CHARMM-Test-Suite

Comprehensively test functionality, stability and speed of DCM routines in CHARMM (for development use)

Eutectic

Experimental data and simulated script and data files for the publication https://doi.org/10.1021/jacs.2c04169

fad

Training files and ASE Calculator of the PhysNet potential model for formic acid dimer

H2COO-PhysNet

Hydra

Extended training set for AC2, LS2 and LS3

MP2-HeH2P-PES

Potential energy surface of HeH2P using MP2 method

N2O_SF6_Xe

N3-PESs

noise

PhysNet_f32f64

Single- and double-precision Codes for PhysNet

rgh2

TI-code

Shell script to perform thermodynamic integration calculations with CHARMM