MMgroup@unibas

Repository for free and open-source code developed by people from Markus Meuwly's group at university of Basel, Switzerland

Pinned Repositories

Asparagus
Program Package for Sampling, Training and Applying ML-based Potential models
Language:Python43
dmc_gpu_PhysNet
GPU implementation of the diffusion monte carlo algorithm for use with PhysNet interatomic potentials
Language:Python3 0 01
dssp
dssp : software for secondary structure assignment, now extended for reading MD trajectory files
Language:C++2 2 01
FittingWizard
A JavaFX application that assists the user for perfoming forcefield parameters optimisation by using Quantum Chemistry and Molecular Dynamics software
Language:Java3 5 00
FittingWizardWeb
A Java-based WebApp that assists the user for perfoming forcefield parameters optimisation by using Quantum Chemistry and Molecular Dynamics software
Language:JavaScript5 4 01
mc_LJ
C program for MC simulations applied to Lennard Jones clusters only.
Language:C10
PhysNet
Code for training PhysNet models
Language:Python89 9 526
read_dcd
c++ class + main file example for reading a charmm dcd
Language:C++5 2 03
RKHS
Fortran90 implementation of the RKHS method
Language:Fortran5 5 04
vpt2_tutorial
Tutorial describing the use of external potential energy surfaces (PhysNet) in Gaussian for the calculation of VPT2 Frequencies
Language:Python3 0 01

MMgroup@unibas's Repositories

MMunibas/PhysNet
Code for training PhysNet models
Language:Python89 9 526
MMunibas/Asparagus
Program Package for Sampling, Training and Applying ML-based Potential models
Language:Python43
MMunibas/dmc_gpu_PhysNet
GPU implementation of the diffusion monte carlo algorithm for use with PhysNet interatomic potentials
Language:Python3 0 01
MMunibas/vpt2_tutorial
Tutorial describing the use of external potential energy surfaces (PhysNet) in Gaussian for the calculation of VPT2 Frequencies
Language:Python3 0 01
MMunibas/MDCM
ML code to fit Minimal Distributed Charge Models (MDCMs)
Language:Fortran2 1 02
MMunibas/STD
Language:Python2 2 02
MMunibas/kMDCM
Language:Python1 0 0
MMunibas/N2O-PESs
Language:Fortran1 1 04
MMunibas/PhysNet2
PhysNet program package for training of the PhysNet model and application in ASE and PyCHARMM
Language:Rich Text Format1 0 01
MMunibas/PhysNet_DER
Implementation of Deep Evidential Regression method for the PhysNet model
Language:Python1 0 0
MMunibas/DBB_Ca
Data set used to learn a representation of the potential energy surface for the 2,3-dibromobutadiene with calcium
0 0 00
MMunibas/PhysNet-formic-acid-PES
PhysNet based CCSD(T) Quality PES for FAM/FAD
Language:Python0 0 00
MMunibas/physnet-pycharmm
Language:Python0 0 01
MMunibas/co2.asw
Repository containing the potential energy curve for the CO + O -> CO2/COO reaction on amorphous solid water.
Language:Fortran2 0
MMunibas/Criegee
1 0
MMunibas/Criegee-CASPT2
0 0
MMunibas/DCM-CHARMM-Test-Suite
Comprehensively test functionality, stability and speed of DCM routines in CHARMM (for development use)
Language:Rich Text Format
MMunibas/DES2
Language:Rich Text Format
MMunibas/Eutectic
Experimental data and simulated script and data files for the publication https://doi.org/10.1021/jacs.2c04169
Language:Rich Text Format0 0
MMunibas/fad
Training files and ASE Calculator of the PhysNet potential model for formic acid dimer
Language:Python1 0
MMunibas/FF-Fit
MM fitting code for the paper "Systematic improvement of empirical energy functions in the era of machine learning" https://onlinelibrary.wiley.com/doi/full/10.1002/jcc.27367
MMunibas/H2COO-PhysNet
Language:Python0 0
MMunibas/Hydra
Extended training set for AC2, LS2 and LS3
MMunibas/MP2-HeH2P-PES
Potential energy surface of HeH2P using MP2 method
Language:Fortran0 0
MMunibas/N2O_SF6_Xe
Language:Python0 0
MMunibas/N3-PESs
Language:Fortran1 0
MMunibas/noise
MMunibas/PhysNet_f32f64
Single- and double-precision Codes for PhysNet
Language:Python0 0
MMunibas/rgh2
Language:Fortran0 0
MMunibas/TI-code
Shell script to perform thermodynamic integration calculations with CHARMM
Language:Shell1 0