BingqingCheng / MLP-highP-H
☆17Updated 4 years ago
Alternatives and similar repositories for MLP-highP-H:
Users that are interested in MLP-highP-H are comparing it to the libraries listed below
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆50Updated 2 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆21Updated last year
- Charge equilibration method for crystal structures☆11Updated 2 years ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆18Updated 2 months ago
- TB3Py: Two- and three-body tight-binding calculations for materials☆16Updated 3 months ago
- Topological analysis for Li local space, site, pathway in crystal structures☆13Updated 4 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆34Updated last year
- An interactive viewer☆13Updated 4 years ago
- Quick Uncertainty and Entropy via STructural Similarity☆30Updated last week
- An algorithm to match crystal structures atom-to-atom☆52Updated last year
- Some tutorial-style examples for validating machine-learned interatomic potentials☆30Updated last year
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆27Updated 3 years ago
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆33Updated last year
- A flexible workflow for on-the-fly learning of interatomic potential models.☆24Updated 8 months ago
- Cross-platform Optimizer for ML Interatomic Potentials☆14Updated 2 months ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆13Updated last year
- A... M... L...☆47Updated 2 years ago
- Tool for finding atomic environments in crystal structures☆21Updated 6 months ago
- High-throughput DFT of MOFs using ASE/VASP☆26Updated last year
- ☆16Updated 3 years ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆25Updated last month
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆35Updated this week
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆17Updated 3 months ago
- 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
- ☆23Updated 9 months ago
- MBX is an energy and force calculator for data-driven many-body simulations.☆33Updated 4 months ago
- ☆20Updated last year
- Particle-mesh based calculations of long-range interactions in PyTorch☆30Updated this week
- Interactive tutorials for the PIMD Massive Open Online Course☆21Updated last year
- LASP python library including scripts and auto-NNtrain workflow☆18Updated last year