junminchen / PhyNEOLinks
For advanced physics-driven combined with neural network enhancement force field.
☆15Updated this week
Alternatives and similar repositories for PhyNEO
Users that are interested in PhyNEO are comparing it to the libraries listed below
Sorting:
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆12Updated last year
- AutoTST: A framework to perform automated transition state theory calculations☆44Updated last year
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆29Updated 4 years ago
- This is the repository corresponding to the TS-tools project.☆24Updated 2 months ago
- ☆48Updated 3 years ago
- A Python package to compute and analyze transport properties.☆16Updated 3 months ago
- OpenMM plugin for simulating electrochemical systems☆21Updated last year
- MACE-OFF23 models☆53Updated 9 months ago
- Repository to host supporting information and code samples for Accelerated DFT☆33Updated 6 months ago
- MLP training for molecular systems☆54Updated 2 weeks ago
- LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials☆57Updated 2 months ago
- “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…☆29Updated 5 years ago
- code for single-ended and double-ended molecular GSM☆63Updated 3 weeks ago
- ☆30Updated 2 years ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆40Updated 2 weeks ago
- Depiction of Potential Energy Surfaces☆17Updated last month
- A package of tools for automating the file preparation for the LAMMPS fix bond/react.☆22Updated 3 years ago
- A GUI program for plotting Minimal energy path on potential energy surface.☆39Updated 4 years ago
- code for ZStruct-2☆14Updated last year
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆80Updated 3 years ago
- ☆63Updated last week
- Molecular simulation toolkit☆18Updated 2 months ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆27Updated last year
- ☆14Updated 3 years ago
- A wrapper to run xtb inside Gaussian.☆23Updated 5 years ago
- ☆11Updated 4 years ago
- A build recipe for Multiwfn on MacOS☆38Updated last week
- Development of High-Throughput Polymer Network Atomistic Simulation☆25Updated last year
- Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the evaluation of species a…☆36Updated last week
- Deprecated - see `pair_nequip_allegro`☆44Updated 6 months ago