MarsalekGroup / aml
A... M... L...
☆47Updated 2 years ago
Alternatives and similar repositories for aml:
Users that are interested in aml are comparing it to the libraries listed below
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆56Updated 5 months ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆46Updated 2 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆34Updated last year
- ☆63Updated last year
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆21Updated last year
- ☆73Updated last month
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆35Updated this week
- updated constant potential plugin for LAMMPS☆37Updated last year
- Code for automated fitting of machine learned interatomic potentials.☆61Updated last week
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆29Updated last month
- ☆40Updated 6 years ago
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆42Updated 7 months ago
- Gromacs to Lammps simulation converter☆72Updated last year
- ☆50Updated 3 years ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆51Updated 6 years ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆84Updated 3 months ago
- Training code used to optimize reaxff force field (via LAMMPS)☆18Updated 7 years ago
- ☆56Updated last month
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆40Updated 7 months ago
- A Python 3 script to visualise atomic displacement using the Vesta file format☆16Updated 4 years ago
- ☆39Updated 9 months ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆24Updated 8 months ago
- Force field for ionic liquids☆59Updated 5 months ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆25Updated last month
- Examples demonstrating how to reproduce the results in the paper.☆49Updated 2 months ago
- An algorithm to match crystal structures atom-to-atom☆52Updated last year
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆21Updated 7 months ago
- Tool to read a logfile produced by LAMMPS into a simple python data structure with a get()-function providing the log data.☆55Updated last month
- Dealing with slabs for first principles calculations of surfaces☆59Updated last year
- ☆56Updated this week