MaterSim PyXtal_FF issues

MaterSim / PyXtal_FF

Machine Learning Interatomic Potential Predictions

85 stars 23 forks source link

issues

Newest

Newest Most commented Recently updated Oldest Least commented Least recently updated

SystemError in Numba: Uninstalling and Reinstalling as a Solution

#66 ensemble-learning opened 4 months ago
0
TEST DATA FILES

#65 1997sankha opened 7 months ago
0
add multithreads to train

#64 VScoldness closed 6 months ago
0
Update neuralnetwork class

#63 VScoldness closed 8 months ago
0
Add the option to allow the use of different atomic weight for SO3

#62 qzhu2017 opened 1 year ago
0
Help in making own database for training

#61 Gaurav-Arora-MatSci opened 1 year ago
3
Parsing OUTCAR for making training data

#60 Gaurav-Arora-MatSci opened 1 year ago
0
Bugfix

#59 hoba87 opened 1 year ago
0
error for ncpu > 1 in descriptor

#58 hoba87 opened 1 year ago
0
An example to call SNAP routine

#57 qzhu2017 opened 1 year ago
10
Question: How to access the computed descriptor

#56 HTranUIUC opened 2 years ago
0
Error on 'Quick Start' file

#55 HTranUIUC closed 1 year ago
2
SO3 spectrum

#54 Dong-Shiyu closed 2 years ago
4
Train model on custom data?

#53 PythonFZ closed 1 year ago
5
Update CI

#52 PythonFZ closed 2 years ago
1
Add Lammps_run to the calculator

#51 qzhu2017 opened 2 years ago
1
v0.2.0

#50 qzhu2017 closed 1 year ago
0
On the error in examples

#49 okunoyukihiro2 opened 2 years ago
9
couldn't include stress in the training

#48 weilaigit closed 3 years ago
11
Enable the dimer calculation for ACSF and EAMD

#47 qzhu2017 closed 3 years ago
1
ZBL at outer return incorrect energy

#46 yanxon closed 3 years ago
1
ZBL PyXtal_FF and ZBL LAMMPS are inconsistent with small difference between inner and outer cutoff.

#45 yanxon closed 3 years ago
12
Total energy and atomic energies are inconsistent

#44 yanxon closed 3 years ago
2
PyXtal_FF stress predict the negative value of DFT stress

#43 yanxon closed 3 years ago
3
v0.1.7

#42 qzhu2017 closed 3 years ago
30
output the atomic energy from ase calculator

#41 qzhu2017 closed 3 years ago
4
add zbl prior to the training

#40 qzhu2017 closed 3 years ago
4
Add the cutoff function to SO3

#39 qzhu2017 closed 3 years ago
27
Rewrite the spherical harmonics in recursive relation

#38 qzhu2017 closed 3 years ago
15
Atomic ordering in lammps-NN

#37 qzhu2017 closed 3 years ago
10
Wigner Coeffs

#36 qzhu2017 closed 3 years ago
4
v0.1.4 release

#35 qzhu2017 closed 3 years ago
0
Debug the SNAP option

#34 qzhu2017 closed 3 years ago
3
C version of SO3 and LAMMPS interface (v0.1.8)

#33 qzhu2017 closed 2 years ago
28
Update the optimization script

#32 qzhu2017 closed 3 years ago
0
SNAP/LAMMPS interface (v0.1.5)

#31 qzhu2017 closed 3 years ago
6
SO4 issue

#30 yanxon closed 3 years ago
4
add save_dict and load_from_dict methods for all descriptor classes

#29 qzhu2017 closed 3 years ago
0
.traj format doesn't work

#28 yanxon closed 3 years ago
4
Cutoff functions

#27 qzhu2017 closed 3 years ago
1
Add str() for all descriptor classes

#26 qzhu2017 closed 3 years ago
0
Add RDF to the descriptor for the purpose of quick test

#25 qzhu2017 opened 3 years ago
0
To enable small sample training for GPR

#24 qzhu2017 closed 3 years ago
0
SOAP to compute the descriptor for one atom only

#23 qzhu2017 closed 4 years ago
6
GPU version based on the big array

#22 qzhu2017 closed 3 years ago
8
To check the MD function in the ASE calculator

#21 qzhu2017 closed 4 years ago
1
May not pick the correct failed structure

#20 qzhu2017 closed 3 years ago
0
Limitations: large memory and disk spaces are needed for large structures

#19 qzhu2017 closed 4 years ago
29
Automated parameter set for BP and EAMD

#18 qzhu2017 closed 2 years ago
2
Atom weighted symmetry function

#17 qzhu2017 closed 4 years ago
1