nityasagarjena / PaiNN-model
This is a simple but efficient implementation of PaiNN-model for constructing machine learning interatomic potentials
☆16Updated 2 years ago
Alternatives and similar repositories for PaiNN-model:
Users that are interested in PaiNN-model are comparing it to the libraries listed below
- Implementing PaiNN in Pytorch Geometric☆13Updated 3 years ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆18Updated 9 months ago
- MACE-OFF23 models☆31Updated 2 months ago
- ☆26Updated last year
- An automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials☆15Updated 5 months ago
- Descriptors-free Collective Variables From Geometric Graph Neural Networks.☆10Updated 3 months ago
- “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…☆26Updated 4 years ago
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆19Updated 2 years ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆29Updated 3 months ago
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆31Updated last year
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆71Updated 2 years ago
- MLP training for molecular systems☆46Updated 2 weeks ago
- tmQM dataset files☆52Updated 2 weeks ago
- ☆42Updated 2 years ago
- Metadynamics code on the G-space.☆14Updated 3 years ago
- Generate and predict molecular electron densities with Euclidean Neural Networks☆47Updated last year
- ☆11Updated 5 months ago
- A Local Frame-based Atomistic Potential☆22Updated 3 weeks ago
- Algorithms to analyze and predict molecular structures☆17Updated 6 months ago
- Deep Learning Potential model with Symmetry Invariant and Equivariant Descriptor☆16Updated 2 months ago
- Official implementation of DeepDFT model☆73Updated 2 years ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆27Updated 11 months ago
- ☆24Updated 11 months ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆26Updated last year
- An elementary MD simulation program written in python☆24Updated 3 years ago
- AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials☆15Updated 4 years ago
- ☆53Updated 3 months ago
- LAMMPS pair style for Allegro deep learning interatomic potentials with parallelization support☆41Updated 5 months ago
- Particle-mesh based calculations of long-range interactions in PyTorch☆35Updated 3 weeks ago
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆22Updated 9 months ago