MarsalekGroup / aml
A... M... L...
☆45Updated 2 years ago
Related projects: ⓘ
- Fully validating pure-python CP2K input file tools including preprocessing capabilities☆45Updated this week
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆50Updated last month
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆19Updated last year
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆47Updated 2 years ago
- ☆58Updated last year
- Active Learning for Machine Learning Potentials☆42Updated 4 months ago
- ☆47Updated 3 years ago
- updated constant potential plugin for LAMMPS☆35Updated last year
- ☆67Updated last week
- MBX is an energy and force calculator for data-driven many-body simulations.☆28Updated this week
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆36Updated 3 months ago
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆20Updated 2 weeks ago
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆18Updated 3 months ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆46Updated 6 years ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆64Updated last month
- Training code used to optimize reaxff force field (via LAMMPS)☆18Updated 7 years ago
- Python package to analyse the structural dynamics of perovskites☆28Updated last month
- Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening☆13Updated 8 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆31Updated last week
- Gromacs to Lammps simulation converter☆65Updated 9 months ago
- ☆24Updated last week
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆38Updated 3 months ago
- Tool to read a logfile produced by LAMMPS into a simple python data structure with a get()-function providing the log data.☆52Updated 11 months ago
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆11Updated last year
- A lightweight python package for reading and writing VASP ML_AB files☆28Updated 8 months ago
- ☆39Updated 3 weeks ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆21Updated 4 months ago
- Basic programs for generating Slater-Koster files for the DFTB-method☆25Updated 3 weeks ago
- ☆40Updated 6 years ago
- ☆52Updated 4 months ago