polymlp-00284-hybrid-0003 (Mo-2024-06-11-hybrid)

Energy distribution

../../../../_images/distribution2577.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred402.png

Equation of state

../../../../_images/polymlp_eos402.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep402.png

Phonon density of states

../../../../_images/polymlp_phonon_dos402.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-76156-[bcc-W]

-6.35641

-6.35556

icsd-246446-[Bi(III)]

-6.35641

-6.35556

icsd-648333-[Pa]

-6.35641

-6.35556

icsd-43216-[Sn(tI2)]

-6.35641

-6.35556

icsd-157920-[IrV]

-6.35641

-6.35556

icsd-31829-[Graphite(3R)]

-6.3564

-6.35566

icsd-194468-[I2]

-6.3564

-6.35642

icsd-656457-[Po(hR1)]

-6.3564

-6.35568

icsd-644520-[N2(epsilon)]

-6.3564

-6.35745

icsd-97742-[Sb2Te3]

-6.35639

-6.35532

icsd-52412-[Sc]

-6.35639

-6.35641

icsd-31692-[Pu(mP16)]

-6.35638

-6.35594

icsd-109012-[Li(cI16)]

-6.35629

-6.36074

icsd-105489-[FeB]

-6.35627

-6.36097

icsd-108326-[Cr3Si]

-6.26855

-6.26901

icsd-30606-[Se(beta)]

-6.20272

-6.20598

icsd-76041-[U(beta)]

-6.18911

-6.18967

icsd-76166-[U(beta)-CrFe]

-6.18897

-6.18966

icsd-280872-[Ta(tP30)]

-6.18897

-6.18965

icsd-189786-[Si(oS16)]

-6.13659

-6.13875

icsd-52501-[Te(mP4)]

-6.13657

-6.13847

icsd-248474-[Pu(oF8)]

-6.1324

-6.1331

icsd-2091-[Se3S5]

-6.12558

-6.12609

icsd-57192-[Cs(tP8)]

-6.12425

-6.12375

icsd-653797-[Pu(mS34)]

-6.08691

-6.08846

icsd-43058-[Mn(alpha)-Mn(cI58)]

-6.08663

-6.08647

icsd-165725-[Co(tP28)]

-6.06828

-6.06914

icsd-642937-[Mn(cP20)]

-6.03962

-6.041

icsd-639810-[In]

-6.03183

-6.03372

icsd-168172-[I(Immm)]

-6.03183

-6.03373

icsd-248500-[O2(mS4)]

-6.03181

-6.03254

icsd-26482-[N2(cP8)]

-6.03022

-6.0313

icsd-27249-[CO]

-6.03021

-6.03129

icsd-245956-[Ge]

-6.0302

-6.03124

icsd-652876-[hcp-Mg]

-5.99877

-5.99735

icsd-653381-[U]

-5.99877

-5.99735

icsd-236858-[O8]

-5.98717

-5.98831

icsd-616526-[As]

-5.98711

-5.98798

icsd-653045-[Se(gamma)]

-5.98706

-5.98792

icsd-104296-[Hg(LT)]

-5.98701

-5.9916

icsd-108682-[Pr(hP6)]

-5.987

-5.99165

icsd-187431-[CaHg2]

-5.96211

-5.96225

icsd-56897-[SmNiSb]

-5.96211

-5.96225

icsd-52914-[ccp-Cu]

-5.92387

-5.92394

icsd-161381-[K(HP)]

-5.92346

-5.92426

icsd-652633-[Sm]

-5.92063

-5.92066

icsd-37090-[S6]

-5.90489

-5.90747

icsd-52916-[La]

-5.90177

-5.90112

icsd-165132-[B28]

-5.87113

-5.88533

icsd-42679-[Sb(mP4)]

-5.82399

-5.82394

icsd-188336-[(Ca8)xCa2]

-5.82398

-5.82498

icsd-609832-[P(black)]

-5.82398

-5.82498

icsd-43251-[S8(Fddd)]

-5.7836

-5.78334

icsd-43539-[Ga(Cmcm)]

-5.74686

-5.74741

icsd-189460-[MnP]

-5.74245

-5.74291

icsd-189436-[B(tP50)]

-5.70327

-5.7039

icsd-26463-[S12]

-5.69779

-5.7003

icsd-182760-[C(C2/m)]

-5.68959

-5.69039

icsd-15535-[O2(hR2)]

-5.64224

-5.64276

icsd-173517-[Ge(HP)]

-5.63667

-5.63765

icsd-30101-[Wurtzite-ZnS(2H)]

-5.63294

-5.63417

icsd-24892-[N2]

-5.6327

-5.63345

icsd-56503-[GaSb]

-5.53965

-5.54007

icsd-236662-[Sn]

-5.53964

-5.54006

icsd-653719-[Bi]

-5.53959

-5.5398

icsd-109018-[Cs(HP)]

-5.53842

-5.54151

icsd-162242-[Ca(III)]

-5.52368

-5.52431

icsd-109035-[Ca.15Sn.85]

-5.50207

-5.50067

icsd-162256-[Ga]

-5.44294

-5.44368

icsd-62747-[B(hR12)]

-5.42456

-5.42605

icsd-182587-[Nickeline-NiAs]

-5.3763

-5.37619

icsd-109028-[Bi(I4/mcm)]

-5.28835

-5.28809

icsd-43211-[Po(alpha)]

-5.22709

-5.21648

icsd-109027-[Sr(HP)]

-5.22709

-5.2165

icsd-181082-[C(P1)]

-5.22709

-5.2165

icsd-28540-[H2]

-5.22708

-5.2254

icsd-182732-[BN(P1)]

-5.22705

-5.22432

icsd-31170-[C(P63mc)]

-5.14415

-5.14414

icsd-193439-[Graphite(2H)]

-5.14404

-5.14411

icsd-88815-[Graphite(oS16)]

-5.01004

-5.00871

icsd-88820-[Si(HP)]

-4.66747

-4.66789

icsd-185973-[C3N2]

-4.22898

-4.22964

icsd-167204-[Ge(hP8)]

-4.21438

-4.21625

icsd-245950-[Ge(cF136)]

-4.17794

-4.18039

icsd-41979-[Diamond-C(cF8)]

-4.16676

-4.16738

icsd-181908-[Si(I4/mmm)]

-4.08187

-4.08322

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

31.1754

3.1473

3.1473

3.1473

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

66.5585

5.032

5.032

2.6286

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

66.5413

5.0214

5.0406

2.629

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

143.721

2.9674

2.9674

18.8471

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

127.7418

2.5726

5.3215

9.3311

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

178.5829

5.6314

5.6314

5.6314

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

17.2988

2.5863

2.5863

2.5863

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

63.455

3.9886

3.9886

3.9886

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

31.1754

3.1473

3.1473

3.1473

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

63.6547

2.5475

5.3379

4.681

90.0

90.0

90.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

501.6

177.6

177.6

0.0

0.0

0.0

177.6

501.6

177.6

0.0

0.0

0.0

177.6

177.6

501.6

0.0

0.0

0.0

0.0

0.0

0.0

98.0

0.0

0.0

0.0

0.0

0.0

0.0

98.0

0.0

0.0

0.0

0.0

0.0

0.0

98.0
Elastic constants [Sn]

1

2

3

4

5

6

361.7

180.9

168.1

0.0

0.0

0.0

180.9

361.7

168.1

0.0

0.0

0.0

168.1

168.1

351.5

0.0

0.0

0.0

0.0

0.0

0.0

45.3

0.0

0.0

0.0

0.0

0.0

0.0

45.3

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Bi]

1

2

3

4

5

6

313.5

175.9

219.7

0.0

31.6

0.0

175.9

379.4

169.1

0.0

4.3

0.0

219.7

169.1

309.6

0.0

0.0

0.0

0.0

0.0

0.0

23.0

0.0

0.0

31.6

4.3

0.0

0.0

66.5

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

329.6

175.7

227.9

20.3

0.0

0.0

175.7

329.9

228.0

0.0

0.0

0.0

227.9

228.0

404.5

0.3

0.0

0.0

20.3

0.0

0.3

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

19.5

0.0

0.0

0.0

0.0

19.5

76.7
Elastic constants [La]

1

2

3

4

5

6

497.5

176.7

220.0

0.0

0.0

0.0

176.7

336.2

229.9

0.0

0.0

0.0

220.0

229.9

364.6

0.0

0.0

0.0

0.0

0.0

0.0

44.2

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [diamond]

1

2

3

4

5

6

72.9

125.7

125.7

0.0

0.0

0.0

125.7

72.9

125.7

0.0

0.0

0.0

125.7

125.7

72.9

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [sc]

1

2

3

4

5

6

407.3

91.9

91.9

0.0

0.0

0.0

91.9

407.3

91.9

0.0

0.0

0.0

91.9

91.9

407.3

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [fcc]

1

2

3

4

5

6

154.2

307.2

307.2

0.0

0.0

0.0

307.2

154.2

307.2

0.0

0.0

0.0

307.2

307.2

154.2

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [bcc]

1

2

3

4

5

6

501.6

177.6

177.6

0.0

0.0

0.0

177.6

501.6

177.6

0.0

0.0

0.0

177.6

177.6

501.6

0.0

0.0

0.0

0.0

0.0

0.0

98.0

0.0

0.0

0.0

0.0

0.0

0.0

98.0

0.0

0.0

0.0

0.0

0.0

0.0

98.0
Elastic constants [hcp]

1

2

3

4

5

6

469.5

145.7

151.1

0.0

0.0

0.0

145.7

374.8

173.2

0.0

0.0

0.0

151.1

173.2

321.0

0.0

0.0

0.0

0.0

0.0

0.0

39.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0