paesanilab / MBXLinks
MBX is an energy and force calculator for data-driven many-body simulations.
☆44Updated 4 months ago
Alternatives and similar repositories for MBX
Users that are interested in MBX are comparing it to the libraries listed below
Sorting:
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆40Updated last week
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆77Updated last week
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆75Updated 5 months ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆70Updated last year
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated last week
- A Python software package for saddle point optimization and minimization of atomic systems.☆120Updated last month
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆75Updated last week
- A Set of Tutorials for the LAMMPS Simulation Package☆36Updated last month
- ☆45Updated 5 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆27Updated 2 years ago
- A... M... L...☆51Updated 3 years ago
- code for single-ended and double-ended molecular GSM☆63Updated 3 weeks ago
- ☆33Updated last year
- UF3: a python library for generating ultra-fast interatomic potentials☆68Updated 5 months ago
- A Python library and command line interface for automated free energy calculations☆84Updated last week
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆73Updated 4 months ago
- ☆106Updated 2 weeks ago
- Efficient And Fully Differentiable Extended Tight-Binding☆105Updated this week
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆45Updated last year
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆53Updated 7 years ago
- ☆16Updated 3 years ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆48Updated 3 years ago
- On-the-fly calculation of Transport Properties☆26Updated 2 years ago
- ☆69Updated 2 years ago
- Code for automated fitting of machine learned interatomic potentials.☆127Updated last week
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆29Updated 8 months ago
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆45Updated last month
- “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…☆29Updated 5 years ago
- ☆44Updated last month